(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(pyrimidin-5-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 551943
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)Cc1cncnc1)C(=O)O
• Canonical SMILES: COc1c(OC)cccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1cncnc1
• InChI: InChI=1S/C18H21N3O4/c1-24-16-5-3-4-13(17(16)25-2)14-9-21(10-15(14)18(22)23)8-12-6-19-11-20-7-12/h3-7,11,14-15H,8-10H2,1-2H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: CBLDKZHYOSYJDF-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(pyrimidin-5-ylmethyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(pyrimidin-5-ylmethyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2,3-dimethoxyphenyl)-1-(pyrimidin-5-ylmethyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7914522
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7706101
• LogD (pH = 7.4): -1.8053445
• Log P: -1.7711604
• 摩尔折射率: 92.3849 cm^3
• 极化性: 35.54992 Å^3
• 极化表面积: 84.78 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: 7
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.99
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 6