(3S,4R)-1-(1H-indole-2-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 735433
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: N1(C(=O)c2[nH]c3c(c2)cccc3)C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C21H20N2O4/c1-27-15-7-4-6-13(9-15)16-11-23(12-17(16)21(25)26)20(24)19-10-14-5-2-3-8-18(14)22-19/h2-10,16-17,22H,11-12H2,1H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: DWPAJWKGYRGBBU-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1H-indole-2-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1H-indole-2-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(1H-indol-2-ylcarbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1472793
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0468535
• LogD (pH = 7.4): -0.6530747
• Log P: 2.4155564
• 摩尔折射率: 100.5505 cm^3
• 极化性: 39.4675 Å^3
• 极化表面积: 82.63 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: 1.4
• LOG S: -3.05
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 4