(1R,5S,6S)-6-({4-[(3-chlorophenyl)methyl]piperazin-1-yl}methyl)-3-azabicyclo[3.1.0]hexane

• ChemBase ID: 745146
• Molecular Formular: C17H24ClN3
• Molecular Mass: 305.84556
• Monoisotopic Mass: 305.16587546
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C17H24ClN3/c18-14-3-1-2-13(8-14)11-20-4-6-21(7-5-20)12-17-15-9-19-10-16(15)17/h1-3,8,15-17,19H,4-7,9-12H2/t15-,16+,17+
• InChIKey: ITSWWBLSPPKJEU-FVQHAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6S)-6-({4-[(3-chlorophenyl)methyl]piperazin-1-yl}methyl)-3-azabicyclo[3.1.0]hexane
• IUPAC Traditional name: (1R,5S,6S)-6-({4-[(3-chlorophenyl)methyl]piperazin-1-yl}methyl)-3-azabicyclo[3.1.0]hexane
• Synonyms: (1R*,5S*,6r)-6-{[4-(3-chlorobenzyl)-1-piperazinyl]methyl}-3-azabicyclo[3.1.0]hexane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.601272
• LogD (pH = 7.4): -2.8980038
• Log P: 1.8472482
• Molar Refractivity: 88.369 cm^3
• Polarizability: 34.842693 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.28
• LOG S: -1.52
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 4