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N-[[(1R,5S)-7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enyl]methyl]-2,,2-dim

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摘 要: N-[[(1R,5S)-7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enyl]methyl]-2,,2-dimethyl-N-(2-piperazin-1-ylethyl)propanamide,Canonical SMILES: CC1(C2CC=C(C1C2)CN(CCN3CCNCC3)C(=O)C(C)(C)C)C,Isomeric SMILES: CC1([C@@H]2CC=C([C@H]1C2)CN(CCN3CCNCC3)C(=O)C(C)(C)C)C,I
[Synonyms]

[Structure]
N-[[(1R,5S)-7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enyl]methyl]-2,,2-dim

[ Properties Computed from Structure]
Molecular Weight 347.53798 [g/mol]
Molecular Formula C21H37N3O
XLogP 2.7
H-Bond Donor 1
H-Bond Acceptor 3
Rotatable Bond Count 6
Exact Mass 347.293663
MonoIsotopic Mass 347.293663
Topological Polar Surface Area 35.6
Heavy Atom Count 25
Formal Charge 0
Complexity 526
Isotope Atom Count 0
Defined Atom StereoCenter Count 2
Undefined Atom StereoCenter Count 0
Defined Bond StereoCenter Count 0
Undefined Bond StereoCenter Count 0
Covalently-Bonded Unit Count 1

[ Descriptors Computed from Structure]
IUPAC Name: N-[[(1R,5S)-7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enyl]methyl]-2,,
2-dimethyl-N-(2-piperazin-1-ylethyl)propanamide
Canonical SMILES: CC1(C2CC=C(C1C2)CN(CCN3CCNCC3)C(=O)C(C)(C)C)C
Isomeric SMILES: CC1([C@@H]2CC=C([C@H]1C2)CN(CCN3CCNCC3)C(=O)C(C)(C)C)C
InChI: InChI=1/C21H37N3O/c1-20(2,,
3)19(25)24(13-12-23-10-8-22-9-11-23)15-16-6-7-17-14-18(16)21(17,4)5/h6,,
17-18,22H,7-15H2,1-5H3/t17-,18-/m1/s1

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