3-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 568166
• 分子式: C16H26N4O4S
• 平均质量: 370.46704
• 单一同位素质量: 370.16747633
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)c2c(=O)[nH]c(cc2)C)C1)C(C)C)N(C)C
• Canonical SMILES: Cc1ccc(c(=O)[nH]1)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C16H26N4O4S/c1-10(2)13-8-20(9-14(13)18-25(23,24)19(4)5)16(22)12-7-6-11(3)17-15(12)21/h6-7,10,13-14,18H,8-9H2,1-5H3,(H,17,21)/t13-,14+/m0/s1
• InChIKey: BINNHCCLLCCXRF-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[(6-methyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-3-pyrrolidinyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.395864
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.88610697
• LogD (pH = 7.4): -0.8864886
• Log P: -0.88610023
• 摩尔折射率: 97.2496 cm^3
• 极化性: 37.58148 Å^3
• 极化表面积: 98.82 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: 4
• 质子供体: 2
• Log P: -0.8
• LOG S: -2.53
• 极化表面积: 102.58 Å^2
• 可自由旋转的化学键: 3