(3S,4R)-1-(4-methanesulfonylbenzoyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 581436
• 分子式: C18H18N2O5S
• 平均质量: 374.41092
• 单一同位素质量: 374.09364269
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)C)cc2)C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H18N2O5S/c1-26(24,25)14-4-2-13(3-5-14)17(21)20-10-15(16(11-20)18(22)23)12-6-8-19-9-7-12/h2-9,15-16H,10-11H2,1H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: JEXMMXYOKHZQOE-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3297644
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4970983
• LogD (pH = 7.4): -3.0113351
• Log P: -0.93195516
• 摩尔折射率: 94.97 cm^3
• 极化性: 36.901653 Å^3
• 极化表面积: 104.64 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: -0.83
• LOG S: -1.23
• 极化表面积: 104.64 Å^2
• 可自由旋转的化学键: 4