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

• ChemBase编号: 693292
• 分子式: C19H28ClN3O
• 平均质量: 349.89812
• 单一同位素质量: 349.19209021
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCN(CC1)CCOc1c(cc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)C)OCCN1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C19H28ClN3O/c1-14-10-15(20)2-3-19(14)24-9-8-22-4-6-23(7-5-22)13-18-16-11-21-12-17(16)18/h2-3,10,16-18,21H,4-9,11-13H2,1H3/t16-,17+,18+
• InChIKey: LMOIZFUTQHOECK-PIIMJCKOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-6-({4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl}methyl)-3-azabicyclo[3.1.0]hexane
• IUPAC传统名: (1R,5S,6S)-6-({4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl}methyl)-3-azabicyclo[3.1.0]hexane
• 别名: (1R*,5S*,6r*)-6-({4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl}methyl)-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): -4.153083
• LogD (pH = 7.4): -2.435015
• Log P: 2.280246
• 摩尔折射率: 99.3498 cm^3
• 极化性: 39.1182 Å^3
• 极化表面积: 27.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.55
• 极化表面积: 27.74 Å^2
• 可自由旋转的化学键: 6