(3S,4S)-3-hydroxy-N-(4-methanesulfonylphenyl)-4-(morpholin-4-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 770499
• 分子式: C16H23N3O5S
• 平均质量: 369.43592
• 单一同位素质量: 369.13584185
• SMILES: N1(C(=O)Nc2ccc(S(=O)(=O)C)cc2)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)C(=O)Nc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H23N3O5S/c1-25(22,23)13-4-2-12(3-5-13)17-16(21)19-10-14(15(20)11-19)18-6-8-24-9-7-18/h2-5,14-15,20H,6-11H2,1H3,(H,17,21)/t14-,15-/m0/s1
• InChIKey: QYSBNYVYWFYSPQ-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-N-(4-methanesulfonylphenyl)-4-(morpholin-4-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-3-hydroxy-N-(4-methanesulfonylphenyl)-4-(morpholin-4-yl)pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-3-hydroxy-N-[4-(methylsulfonyl)phenyl]-4-morpholin-4-ylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.537865
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4612993
• LogD (pH = 7.4): -0.79738307
• Log P: -0.7768774
• 摩尔折射率: 94.152 cm^3
• 极化性: 36.684563 Å^3
• 极化表面积: 99.18 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: 2
• Log P: -1.83
• LOG S: -1.64
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3