3-({1-[(1s,4s)-4-hydroxycyclohexanecarbonyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 658706
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CC2)O)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H25NO4/c21-17-6-4-15(5-7-17)18(22)20-9-8-14(12-20)10-13-2-1-3-16(11-13)19(23)24/h1-3,11,14-15,17,21H,4-10,12H2,(H,23,24)/t14?,15-,17+
• InChIKey: ZCSLRVICZCSXCH-YHKVIRHGSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(1s,4s)-4-hydroxycyclohexanecarbonyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 3-({1-[(1s,4s)-4-hydroxycyclohexanecarbonyl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 3-({1-[(cis-4-hydroxycyclohexyl)carbonyl]-3-pyrrolidinyl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.044763
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6839789
• LogD (pH = 7.4): -0.9822847
• Log P: 2.1505733
• 摩尔折射率: 91.0958 cm^3
• 极化性: 35.13592 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.52
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 4