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

• ChemBase编号: 677736
• 分子式: C14H16N4O4S
• 平均质量: 336.36624
• 单一同位素质量: 336.08922601
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1
• InChI: InChI=1S/C14H16N4O4S/c1-17-8-13(16-9-17)23(21,22)18-6-11(12(7-18)14(19)20)10-3-2-4-15-5-10/h2-5,8-9,11-12H,6-7H2,1H3,(H,19,20)/t11-,12+/m0/s1
• InChIKey: FJQGXKKGWZYKCG-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5131211
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9424537
• LogD (pH = 7.4): -3.4439964
• Log P: -1.3283138
• 摩尔折射率: 82.2109 cm^3
• 极化性: 32.010887 Å^3
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.8
• LOG S: 0.47
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 3