5-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 780151
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)c2c[nH]c(=O)cc2)C1)C(C)C)N(C)C
• Canonical SMILES: O=c1ccc(c[nH]1)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C15H24N4O4S/c1-10(2)12-8-19(9-13(12)17-24(22,23)18(3)4)15(21)11-5-6-14(20)16-7-11/h5-7,10,12-13,17H,8-9H2,1-4H3,(H,16,20)/t12-,13+/m0/s1
• InChIKey: QASHVCJAEWWBLF-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidine-1-carbonyl]-1H-pyridin-2-one
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[(6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-3-pyrrolidinyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.3157
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2403706
• LogD (pH = 7.4): -1.2408292
• Log P: -1.2403622
• 摩尔折射率: 91.3554 cm^3
• 极化性: 35.751194 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: -1.39
• LOG S: -1.92
• 极化表面积: 102.58 Å^2
• 可自由旋转的化学键: 3