(3S,4S)-1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)sulfonyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 717448
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(c1n(nc(c1)C)CC)N1C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: CCn1nc(cc1S(=O)(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)C
• InChI: InChI=1S/C16H20N4O4S/c1-3-20-15(8-11(2)18-20)25(23,24)19-9-12(13(10-19)16(21)22)14-6-4-5-7-17-14/h4-8,12-13H,3,9-10H2,1-2H3,(H,21,22)/t12-,13-/m1/s1
• InChIKey: PNQRRRCXWUHYJK-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)sulfonyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(2-ethyl-5-methylpyrazol-3-ylsulfonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)sulfonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4169276
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6647551
• LogD (pH = 7.4): -3.0520513
• Log P: -0.79561365
• 摩尔折射率: 101.0678 cm^3
• 极化性: 35.58007 Å^3
• 极化表面积: 105.39 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: 6
• 质子供体: 1
• Log P: 0.37
• LOG S: -0.48
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 4