(3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 740738
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1ncc[nH]1)c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccncc1)Cc1ncc[nH]1
• InChI: InChI=1S/C14H16N4O2/c19-14(20)12-8-18(9-13-16-5-6-17-13)7-11(12)10-1-3-15-4-2-10/h1-6,11-12H,7-9H2,(H,16,17)(H,19,20)/t11-,12+/m0/s1
• InChIKey: NBXOTVDFDWQYPD-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(1H-imidazol-2-ylmethyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.939275
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5923743
• LogD (pH = 7.4): -2.6796744
• Log P: -2.5688303
• 摩尔折射率: 72.9191 cm^3
• 极化性: 28.210814 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.16
• LOG S: -1.82
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4