(1R,5S,6S)-6-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane

• ChemBase ID: 715753
• Molecular Formular: C15H21ClN4
• Molecular Mass: 292.80704
• Monoisotopic Mass: 292.14547437
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C15H21ClN4/c16-11-1-2-15(18-7-11)20-5-3-19(4-6-20)10-14-12-8-17-9-13(12)14/h1-2,7,12-14,17H,3-6,8-10H2/t12-,13+,14+
• InChIKey: YMBDVQKAYRLKJR-WDNDVIMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6S)-6-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane
• IUPAC Traditional name: (1R,5S,6S)-6-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane
• Synonyms: (1R*,5S*,6r)-6-{[4-(5-chloro-2-pyridinyl)-1-piperazinyl]methyl}-3-azabicyclo[3.1.0]hexane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.704734
• LogD (pH = 7.4): -2.8308136
• Log P: 1.3906804
• Molar Refractivity: 82.4115 cm^3
• Polarizability: 31.719915 Å^3
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.63
• LOG S: -1.72
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 3