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

• ChemBase编号: 715550
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: N1(C(=O)c2n(ccc2)C)C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cccn1C
• InChI: InChI=1S/C18H20N2O4/c1-19-8-4-7-16(19)17(21)20-10-14(15(11-20)18(22)23)12-5-3-6-13(9-12)24-2/h3-9,14-15H,10-11H2,1-2H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: SWDQVEOXQPVAOG-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1428003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24739148
• LogD (pH = 7.4): -1.4511945
• Log P: 1.6203545
• 摩尔折射率: 89.1195 cm^3
• 极化性: 33.765915 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.99
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 4