(3S,4R)-1-(2,3-dimethyl-1H-indole-5-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 511139
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: N1(C(=O)c2cc3c(c([nH]c3cc2)C)C)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(c1)c(C)c([nH]2)C)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C22H22N2O3/c1-13-14(2)23-20-9-8-16(10-17(13)20)21(25)24-11-18(19(12-24)22(26)27)15-6-4-3-5-7-15/h3-10,18-19,23H,11-12H2,1-2H3,(H,26,27)/t18-,19+/m0/s1
• InChIKey: FUUYKZKGQSZGSG-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,3-dimethyl-1H-indole-5-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2,3-dimethyl-1H-indole-5-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.21

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 4.193194
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.041078
• LogD (pH = 7.4): 0.3281318
• Log P: 3.3662093
• 摩尔折射率: 104.4007 cm^3
• 极化性: 40.47296 Å^3
• 极化表面积: 73.4 Å^2