2-{[(1R,5S,6S)-6-{[2-(dimethylamino)ethyl](ethyl)carbamoyl}-3-azabicyclo[3.1.0]hexan-3-yl]methyl}benzoic acid

• ChemBase编号: 622575
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)Cc1c(C(=O)O)cccc1)C(=O)N(CCN(C)C)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccccc1C(=O)O)CCN(C)C
• InChI: InChI=1S/C20H29N3O3/c1-4-23(10-9-21(2)3)19(24)18-16-12-22(13-17(16)18)11-14-7-5-6-8-15(14)20(25)26/h5-8,16-18H,4,9-13H2,1-3H3,(H,25,26)/t16-,17+,18+
• InChIKey: DWFFVXZUUVKJRD-PIIMJCKOSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1R,5S,6S)-6-{[2-(dimethylamino)ethyl](ethyl)carbamoyl}-3-azabicyclo[3.1.0]hexan-3-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[(1R,5S,6S)-6-{[2-(dimethylamino)ethyl](ethyl)carbamoyl}-3-azabicyclo[3.1.0]hexan-3-yl]methyl}benzoic acid
• 别名: 2-[((1R*,5S*,6r)-6-{[[2-(dimethylamino)ethyl](ethyl)amino]carbonyl}-3-azabicyclo[3.1.0]hex-3-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2195985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.4637704
• LogD (pH = 7.4): -2.6940029
• Log P: -1.9379148
• 摩尔折射率: 102.5611 cm^3
• 极化性: 39.39442 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.62
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 8