(3S,4R)-4-(pyridin-4-yl)-1-(quinolin-4-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 673440
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1c2c(ncc1)cccc2)c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccncc1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C20H19N3O2/c24-20(25)18-13-23(12-17(18)14-5-8-21-9-6-14)11-15-7-10-22-19-4-2-1-3-16(15)19/h1-10,17-18H,11-13H2,(H,24,25)/t17-,18+/m0/s1
• InChIKey: LBHQSUOBURHMLF-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(pyridin-4-yl)-1-(quinolin-4-ylmethyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(pyridin-4-yl)-1-(quinolin-4-ylmethyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-pyridin-4-yl-1-(quinolin-4-ylmethyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4124708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6313807
• LogD (pH = 7.4): -0.5942205
• Log P: -0.5943501
• 摩尔折射率: 94.5586 cm^3
• 极化性: 38.004482 Å^3
• 极化表面积: 66.32 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: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.62
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4