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

• ChemBase编号: 526779
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ccccc2)C(=O)O)[nH]c2c(c1CC)cccc2
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C22H22N2O3/c1-2-15-16-10-6-7-11-19(16)23-20(15)21(25)24-12-17(18(13-24)22(26)27)14-8-4-3-5-9-14/h3-11,17-18,23H,2,12-13H2,1H3,(H,26,27)/t17-,18+/m0/s1
• InChIKey: JRWGXOXUXTXRFP-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.419705
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4177864
• LogD (pH = 7.4): 0.6584826
• Log P: 3.5312176
• 摩尔折射率: 103.7295 cm^3
• 极化性: 40.560608 Å^3
• 极化表面积: 73.4 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: 3
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.95
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4