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

• ChemBase编号: 454323
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCn1c(ncc1)CC)c1cnccc1)C(=O)O
• Canonical SMILES: CCc1nccn1CCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1
• InChI: InChI=1S/C18H22N4O3/c1-2-16-20-7-9-21(16)8-5-17(23)22-11-14(15(12-22)18(24)25)13-4-3-6-19-10-13/h3-4,6-7,9-10,14-15H,2,5,8,11-12H2,1H3,(H,24,25)/t14-,15+/m0/s1
• InChIKey: PPFQYLGWSONNKQ-LSDHHAIUSA-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-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[3-(2-ethylimidazol-1-yl)propanoyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.754614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0636301
• LogD (pH = 7.4): -1.3721311
• Log P: -1.027939
• 摩尔折射率: 91.4133 cm^3
• 极化性: 35.202045 Å^3
• 极化表面积: 88.32 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: 0.22
• LOG S: -1.9
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6