(3S,4R)-4-(3-methoxyphenyl)-1-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 736786
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2cc(OC)ccc2)C(=O)O)c(n(c(c1)C)C)C
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cc(n(c1C)C)C
• InChI: InChI=1S/C20H24N2O4/c1-12-8-16(13(2)21(12)3)19(23)22-10-17(18(11-22)20(24)25)14-6-5-7-15(9-14)26-4/h5-9,17-18H,10-11H2,1-4H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: UJNUYXPFMLWHQO-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methoxyphenyl)-1-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-methoxyphenyl)-1-(1,2,5-trimethylpyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-methoxyphenyl)-1-[(1,2,5-trimethyl-1H-pyrrol-3-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.2739162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8504772
• LogD (pH = 7.4): -0.88235444
• Log P: 2.099476
• 摩尔折射率: 99.5414 cm^3
• 极化性: 37.28407 Å^3

Provided by Chembridge

• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.29