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

• ChemBase编号: 447339
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCn1c(ncc1)CC)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCn1ccnc1CC
• InChI: InChI=1S/C20H25N3O4/c1-3-18-21-9-11-22(18)10-8-19(24)23-12-15(16(13-23)20(25)26)14-6-4-5-7-17(14)27-2/h4-7,9,11,15-16H,3,8,10,12-13H2,1-2H3,(H,25,26)/t15-,16+/m0/s1
• InChIKey: AYTPXSDVKVAGJX-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9605873
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08420207
• LogD (pH = 7.4): -0.31185433
• Log P: 0.061584458
• 摩尔折射率: 100.0334 cm^3
• 极化性: 38.61242 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7