(3S,4R)-1-[(8-methoxyquinolin-2-yl)methyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 456489
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1nc2c(OC)cccc2cc1)c1ccncc1)C(=O)O
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C21H21N3O3/c1-27-19-4-2-3-15-5-6-16(23-20(15)19)11-24-12-17(18(13-24)21(25)26)14-7-9-22-10-8-14/h2-10,17-18H,11-13H2,1H3,(H,25,26)/t17-,18+/m0/s1
• InChIKey: KMZVKASILNYQIK-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(8-methoxyquinolin-2-yl)methyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(8-methoxyquinolin-2-yl)methyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(8-methoxyquinolin-2-yl)methyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9243457
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6999105
• LogD (pH = 7.4): -0.6916114
• Log P: -0.67503864
• 摩尔折射率: 100.4996 cm^3
• 极化性: 40.514057 Å^3
• 极化表面积: 75.55 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: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -3.64
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5