(3S,4R)-1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 561779
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: N1(C(=O)c2n(c(cc2)c2ccccc2)C)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C23H22N2O3/c1-24-20(17-10-6-3-7-11-17)12-13-21(24)22(26)25-14-18(19(15-25)23(27)28)16-8-4-2-5-9-16/h2-13,18-19H,14-15H2,1H3,(H,27,28)/t18-,19+/m0/s1
• InChIKey: ZWTLQOONTLZZQI-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1-methyl-5-phenylpyrrole-2-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3254128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1444554
• LogD (pH = 7.4): 0.40090558
• Log P: 3.3452523
• 摩尔折射率: 107.67 cm^3
• 极化性: 42.160694 Å^3
• 极化表面积: 62.54 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: 1
• Log P: 2.46
• LOG S: -4.03
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4