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

• ChemBase编号: 717847
• 分子式: C20H17ClN2O3
• 平均质量: 368.81358
• 单一同位素质量: 368.09277009
• SMILES: N1(C(=O)c2[nH]c3c(c2)cc(cc3)Cl)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)cc([nH]2)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H17ClN2O3/c21-14-6-7-17-13(8-14)9-18(22-17)19(24)23-10-15(16(11-23)20(25)26)12-4-2-1-3-5-12/h1-9,15-16,22H,10-11H2,(H,25,26)/t15-,16+/m0/s1
• InChIKey: IDFVCLAOJOZYJQ-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1841564
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.84358
• LogD (pH = 7.4): 0.13309184
• Log P: 3.1772723
• 摩尔折射率: 98.8921 cm^3
• 极化性: 38.81878 Å^3
• 极化表面积: 73.4 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: 3
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.83
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 3