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

• ChemBase编号: 316460
• 分子式: C15H25N5O4S
• 平均质量: 371.4551
• 单一同位素质量: 371.16272531
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)c2nn(c(=O)cc2)C)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)C(=O)c1ccc(=O)n(n1)C)C
• InChI: InChI=1S/C15H25N5O4S/c1-10(2)11-8-20(9-13(11)17-25(23,24)18(3)4)15(22)12-6-7-14(21)19(5)16-12/h6-7,10-11,13,17H,8-9H2,1-5H3/t11-,13+/m0/s1
• InChIKey: FPLPAEJHEFXTPH-WCQYABFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.648038
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8059097
• LogD (pH = 7.4): -0.80612266
• Log P: -0.80590534
• 摩尔折射率: 94.4399 cm^3
• 极化性: 36.749653 Å^3
• 极化表面积: 102.39 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: 5
• 质子供体: 1
• Log P: -1.75
• LOG S: -1.72
• 极化表面积: 104.61 Å^2
• 可自由旋转的化学键: 3