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

• ChemBase编号: 419384
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: N1(C(=O)Cc2c[nH]c3c2cccc3)C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H19N3O3/c24-19(8-14-10-22-18-6-2-1-5-15(14)18)23-11-16(17(12-23)20(25)26)13-4-3-7-21-9-13/h1-7,9-10,16-17,22H,8,11-12H2,(H,25,26)/t16-,17+/m0/s1
• InChIKey: JCNPGDWHJUMUFR-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.035022
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.056962587
• LogD (pH = 7.4): -1.5875142
• Log P: 0.5562605
• 摩尔折射率: 96.1043 cm^3
• 极化性: 38.09923 Å^3
• 极化表面积: 86.29 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: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -1.61
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4