5-{[(1R,5S,6S)-6-(cyclopentylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl}-2-hydroxybenzoic acid

• ChemBase编号: 647679
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)Cc1cc(C(=O)O)c(cc1)O)C(=O)NC1CCCC1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccc(c(c1)C(=O)O)O)NC1CCCC1
• InChI: InChI=1S/C19H24N2O4/c22-16-6-5-11(7-13(16)19(24)25)8-21-9-14-15(10-21)17(14)18(23)20-12-3-1-2-4-12/h5-7,12,14-15,17,22H,1-4,8-10H2,(H,20,23)(H,24,25)/t14-,15+,17+
• InChIKey: ASGPGTMRHKKPLF-QLPKVWCKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.28221
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5907469
• LogD (pH = 7.4): -0.620078
• Log P: -0.5909484
• 摩尔折射率: 93.2908 cm^3
• 极化性: 35.92961 Å^3
• 极化表面积: 89.87 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: 5
• 质子供体: 3
• Log P: 1.6
• LOG S: -2.5
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5