(3S,4R)-4-(2-methoxyphenyl)-1-[2-(pyridin-3-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 632514
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)Cc1cnccc1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cc1cccnc1
• InChI: InChI=1S/C19H20N2O4/c1-25-17-7-3-2-6-14(17)15-11-21(12-16(15)19(23)24)18(22)9-13-5-4-8-20-10-13/h2-8,10,15-16H,9,11-12H2,1H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: PPZMPCJJSPRQLK-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methoxyphenyl)-1-[2-(pyridin-3-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methoxyphenyl)-1-[2-(pyridin-3-yl)acetyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methoxyphenyl)-1-(pyridin-3-ylacetyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.875254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32408395
• LogD (pH = 7.4): -1.9347961
• Log P: 0.25575396
• 摩尔折射率: 91.481 cm^3
• 极化性: 35.438126 Å^3
• 极化表面积: 79.73 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: 1
• Log P: 1.35
• LOG S: -1.53
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5