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

• ChemBase编号: 817016
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1n(cc(c1)C(=O)C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C20H24N2O3/c1-13-6-4-5-7-17(13)18-11-22(12-19(18)20(24)25)10-16-8-15(14(2)23)9-21(16)3/h4-9,18-19H,10-12H2,1-3H3,(H,24,25)/t18-,19+/m0/s1
• InChIKey: ZTYROZGPKZOAOL-RBUKOAKNSA-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-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4133263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23630965
• LogD (pH = 7.4): -0.2517787
• Log P: -0.23481892
• 摩尔折射率: 97.7712 cm^3
• 极化性: 37.24789 Å^3
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -5.43
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 5