(3S,4R)-1-(1-methyl-1H-indole-4-carbonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 386987
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: N1(C(=O)c2c3ccn(c3ccc2)C)C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)C(=O)c1cccc2c1ccn2C
• InChI: InChI=1S/C20H19N3O3/c1-22-9-7-14-15(5-2-6-18(14)22)19(24)23-11-16(17(12-23)20(25)26)13-4-3-8-21-10-13/h2-10,16-17H,11-12H2,1H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: WMIUJUFDBKNKFQ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1-methyl-1H-indole-4-carbonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1-methylindole-4-carbonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(1-methyl-1H-indol-4-yl)carbonyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9334173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22348283
• LogD (pH = 7.4): -1.3991785
• Log P: 0.7670986
• 摩尔折射率: 96.9496 cm^3
• 极化性: 37.80916 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.1
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3