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

• ChemBase编号: 439774
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCn1c(ncc1)CC)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: CCc1nccn1CCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C19H22FN3O3/c1-2-17-21-8-10-22(17)9-7-18(24)23-11-15(16(12-23)19(25)26)13-3-5-14(20)6-4-13/h3-6,8,10,15-16H,2,7,9,11-12H2,1H3,(H,25,26)/t15-,16+/m0/s1
• InChIKey: RPXUDOVIALJLFJ-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-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[3-(2-ethylimidazol-1-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

Provided by Chembridge

• Log P: 1.76
• LOG S: -3.32
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 93.7866 cm^3
• 极化性: 35.791183 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 4.0322104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38678542
• LogD (pH = 7.4): -0.010618634
• Log P: 0.3632635