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

• ChemBase编号: 676022
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCn1cncc1)c1cnccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1)CCCn1ccnc1
• InChI: InChI=1S/C17H20N4O3/c22-16(4-2-7-20-8-6-19-12-20)21-10-14(15(11-21)17(23)24)13-3-1-5-18-9-13/h1,3,5-6,8-9,12,14-15H,2,4,7,10-11H2,(H,23,24)/t14-,15+/m0/s1
• InChIKey: FIAADHVLJIDQFP-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[4-(1H-imidazol-1-yl)butanoyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[4-(imidazol-1-yl)butanoyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[4-(1H-imidazol-1-yl)butanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9045396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1251018
• LogD (pH = 7.4): -1.7287512
• Log P: -1.1174933
• 摩尔折射率: 87.1007 cm^3
• 极化性: 33.444103 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: -0.17
• LOG S: -1.46
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6