(1R,5S,6S)-6-{4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carbonyl}-3-azabicyclo[3.1.0]hexane

• ChemBase编号: 624857
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)C(=O)N1CCN(CC1)CCOc1c(cc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)C)OCCN1CCN(CC1)C(=O)[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C19H26ClN3O2/c1-13-10-14(20)2-3-17(13)25-9-8-22-4-6-23(7-5-22)19(24)18-15-11-21-12-16(15)18/h2-3,10,15-16,18,21H,4-9,11-12H2,1H3/t15-,16+,18+
• InChIKey: FQXYECYNDCFRCH-VQFNDLOPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-6-{4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carbonyl}-3-azabicyclo[3.1.0]hexane
• IUPAC传统名: (1R,5S,6S)-6-{4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carbonyl}-3-azabicyclo[3.1.0]hexane
• 别名: (1R*,5S*,6r)-6-({4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl}carbonyl)-3-azabicyclo[3.1.0]hexane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8267426
• LogD (pH = 7.4): -1.6235671
• Log P: 1.5063593
• 摩尔折射率: 99.0782 cm^3
• 极化性: 38.810127 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.62
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5