2-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 456000
• 分子式: C17H30N4O3S
• 平均质量: 370.5101
• 单一同位素质量: 370.20386184
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(Cc2c(c(=O)c(c[nH]2)C)C)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)Cc1[nH]cc(c(=O)c1C)C)C
• InChI: InChI=1S/C17H30N4O3S/c1-11(2)14-8-21(10-16(14)19-25(23,24)20(5)6)9-15-13(4)17(22)12(3)7-18-15/h7,11,14,16,19H,8-10H2,1-6H3,(H,18,22)/t14-,16+/m0/s1
• InChIKey: BPLPQVTULOQPGU-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.702794
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0133017
• LogD (pH = 7.4): 0.4176766
• Log P: 0.5960744
• 摩尔折射率: 101.1155 cm^3
• 极化性: 39.686924 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: 0.99
• LOG S: -1.74
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 4