(3S,4R)-1-(cyclopentylmethyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 388209
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)CC1CCCC1)C(=O)O
• Canonical SMILES: COc1c(OC)cccc1[C@@H]1CN(C[C@H]1C(=O)O)CC1CCCC1
• InChI: InChI=1S/C19H27NO4/c1-23-17-9-5-8-14(18(17)24-2)15-11-20(12-16(15)19(21)22)10-13-6-3-4-7-13/h5,8-9,13,15-16H,3-4,6-7,10-12H2,1-2H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: OXLVVUHQZYHZHP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(cyclopentylmethyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(cyclopentylmethyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(cyclopentylmethyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3943646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09431656
• LogD (pH = 7.4): 0.096212626
• Log P: 0.09669702
• 摩尔折射率: 92.252 cm^3
• 极化性: 36.20471 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 3.32
• LOG S: -6.54
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6