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

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摘 要: N-[[(1S,5R)-7,,7-dimethyl-4-bicyclo[3.1.1]hept-3-enyl]methyl]-2-methyl-N-(2-piperazin-,1-ylethyl)propanamide,Canonical SMILES: CC(C)C(=O)N(CCN1CCNCC1)CC2=CCC3CC2C3(C)C,Isomeric SMILES: CC(C)C(=O)N(CCN1CCNCC1)CC2=CC[C@H]3C[C@@H]2C3(C)C,InChI: InChI=1
[Synonyms]

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

[ Properties Computed from Structure]
Molecular Weight333.5114 [g/mol]
Molecular FormulaC20H35N3O
XLogP2.5
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count6
Exact Mass333.278013
MonoIsotopic Mass333.278013
Topological Polar Surface Area35.6
Heavy Atom Count24
Formal Charge0
Complexity491
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-[[(1S,5R)-7,
7-dimethyl-4-bicyclo[3.1.1]hept-3-enyl]methyl]-2-methyl-N-(2-piperazin-
1-ylethyl)propanamide
Canonical SMILES: CC(C)C(=O)N(CCN1CCNCC1)CC2=CCC3CC2C3(C)C
Isomeric SMILES: CC(C)C(=O)N(CCN1CCNCC1)CC2=CC[C@H]3C[C@@H]2C3(C)C
InChI: InChI=1/C20H35N3O/c1-15(2)19(24)23(12-11-22-9-7-21-8-10-22)14-16-5-6-17-
13-18(16)20(17,3)4/h5,15,17-18,21H,6-14H2,1-4H3/t17-,18-/m0/s1

 
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