(3S,4R)-1-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 629437
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: [C@@H]1([C@H](c2c(OC)cccc2)CN(C1)Cc1n(cc(c1)C(=O)C)C)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C20H24N2O4/c1-13(23)14-8-15(21(2)9-14)10-22-11-17(18(12-22)20(24)25)16-6-4-5-7-19(16)26-3/h4-9,17-18H,10-12H2,1-3H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: QUMQZNRQQNLNDY-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1853828
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9040035
• LogD (pH = 7.4): -0.9475679
• Log P: -0.9041492
• 摩尔折射率: 99.1932 cm^3
• 极化性: 38.010036 Å^3
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -5.07
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 6