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

• ChemBase编号: 451950
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCn1c(ncc1)C)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCn1ccnc1C
• InChI: InChI=1S/C19H23N3O4/c1-13-20-7-9-21(13)8-6-18(23)22-11-16(17(12-22)19(24)25)14-4-3-5-15(10-14)26-2/h3-5,7,9-10,16-17H,6,8,11-12H2,1-2H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: LQAILGDQQDJENR-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.962655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.61539143
• LogD (pH = 7.4): -0.9433912
• Log P: -0.6339046
• 摩尔折射率: 95.4065 cm^3
• 极化性: 36.778263 Å^3
• 极化表面积: 84.66 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: 1.1
• LOG S: -2.75
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6