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

• ChemBase编号: 565409
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ccccc2)C(=O)O)c(n(c(c1)C)CC)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H24N2O3/c1-4-22-13(2)10-16(14(22)3)19(23)21-11-17(18(12-21)20(24)25)15-8-6-5-7-9-15/h5-10,17-18H,4,11-12H2,1-3H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: KOEJJQSMDJHDHL-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.358198
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4436737
• LogD (pH = 7.4): -0.3059157
• Log P: 2.6139553
• 摩尔折射率: 97.8268 cm^3
• 极化性: 36.589798 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: 2.37
• LOG S: -3.71
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4