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

• ChemBase ID: 765188
• Molecular Formular: C16H21Cl2N3
• Molecular Mass: 326.26404
• Monoisotopic Mass: 325.11125305
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCN(c2cc(c(cc2)Cl)Cl)CC1
• Canonical SMILES: Clc1cc(ccc1Cl)N1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C16H21Cl2N3/c17-15-2-1-11(7-16(15)18)21-5-3-20(4-6-21)10-14-12-8-19-9-13(12)14/h1-2,7,12-14,19H,3-6,8-10H2/t12-,13+,14+
• InChIKey: DTPUBQPPEUNGNH-WDNDVIMCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6370513
• LogD (pH = 7.4): -1.810913
• Log P: 2.61794
• Molar Refractivity: 89.0597 cm^3
• Polarizability: 34.503716 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.13
• LOG S: -3.24
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 3