(1R,5S,6R)-N-methyl-3-({4-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 501474
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NC)CN(C2)Cc1ccc(OCC(=O)N2CCCC2)cc1
• Canonical SMILES: CNC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccc(cc1)OCC(=O)N1CCCC1
• InChI: InChI=1S/C20H27N3O3/c1-21-20(25)19-16-11-22(12-17(16)19)10-14-4-6-15(7-5-14)26-13-18(24)23-8-2-3-9-23/h4-7,16-17,19H,2-3,8-13H2,1H3,(H,21,25)/t16-,17+,19+
• InChIKey: DKFWWZBJXILJAO-DZFIZOCASA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-N-methyl-3-({4-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6R)-N-methyl-3-({4-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-N-methyl-3-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Log P: 0.14808813
• 摩尔折射率: 99.3449 cm^3
• 极化性: 38.546955 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.722442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8276124
• LogD (pH = 7.4): -1.1034487

Provided by Chembridge

• Log P: -0.44
• LOG S: -2.74
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1