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

• ChemBase编号: 862459
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCn1c(ncc1)CC)c1ccccc1)C(=O)O
• Canonical SMILES: CCc1nccn1CCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H23N3O3/c1-2-17-20-9-11-21(17)10-8-18(23)22-12-15(16(13-22)19(24)25)14-6-4-3-5-7-14/h3-7,9,11,15-16H,2,8,10,12-13H2,1H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: JZYRSQPPNKDZAN-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-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[3-(2-ethylimidazol-1-yl)propanoyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.109865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2468817
• LogD (pH = 7.4): -0.15221232
• Log P: 0.2222316
• 摩尔折射率: 93.5702 cm^3
• 极化性: 36.077686 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.15
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6