(3S,4S)-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 620389
• 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)c1ncccc1)C(=O)O
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1
• InChI: InChI=1S/C14H16N4O4S/c1-17-8-13(16-9-17)23(21,22)18-6-10(11(7-18)14(19)20)12-4-2-3-5-15-12/h2-5,8-11H,6-7H2,1H3,(H,19,20)/t10-,11-/m1/s1
• InChIKey: XBADJBFSXOQMSV-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(1-methylimidazol-4-ylsulfonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4758737
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.053096
• LogD (pH = 7.4): -3.3836648
• Log P: -1.2028451
• 摩尔折射率: 81.736 cm^3
• 极化性: 32.011456 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