(3S,4R)-1-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 710982
• 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(C(=O)Cn2c(c(nc2)C)C)C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cn1cnc(c1C)C
• InChI: InChI=1S/C19H23N3O4/c1-12-13(2)22(11-20-12)10-18(23)21-8-15(16(9-21)19(24)25)14-6-4-5-7-17(14)26-3/h4-7,11,15-16H,8-10H2,1-3H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: FSXUNHKXVACGGP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(4,5-dimethylimidazol-1-yl)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0250597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6269544
• LogD (pH = 7.4): -1.1181839
• Log P: -0.6571875
• 摩尔折射率: 96.0076 cm^3
• 极化性: 36.703457 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.32
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5