N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1,1-dioxo-1λ6-thiane-4-carboxamide

• ChemBase编号: 791599
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: S1(=O)(=O)CCC(C(=O)NCC2CN(c3cc(=O)n(nc3)C)CC2)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)CC1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H24N4O4S/c1-19-15(21)8-14(10-18-19)20-5-2-12(11-20)9-17-16(22)13-3-6-25(23,24)7-4-13/h8,10,12-13H,2-7,9,11H2,1H3,(H,17,22)
• InChIKey: IAZLCKLDHYGMOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1,1-dioxo-1λ^6-thiane-4-carboxamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-1,1-dioxo-1λ^6-thiane-4-carboxamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}tetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 15.301701
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0101986
• LogD (pH = 7.4): -2.0101974
• Log P: -2.0101974
• 摩尔折射率: 95.6008 cm^3
• 极化性: 36.336784 Å^3
• 极化表面积: 99.15 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: 5
• 质子供体: 1
• Log P: -2.35
• LOG S: -1.19
• 极化表面积: 101.37 Å^2
• 可自由旋转的化学键: 4