3-methanesulfonamido-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}propanamide

• ChemBase编号: 688386
• 分子式: C14H23N5O4S
• 平均质量: 357.42852
• 单一同位素质量: 357.14707524
• SMILES: c1c(N2CC(CNC(=O)CCNS(=O)(=O)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(NCC1CCN(C1)c1cnn(c(=O)c1)C)CCNS(=O)(=O)C
• InChI: InChI=1S/C14H23N5O4S/c1-18-14(21)7-12(9-16-18)19-6-4-11(10-19)8-15-13(20)3-5-17-24(2,22)23/h7,9,11,17H,3-6,8,10H2,1-2H3,(H,15,20)
• InChIKey: XQLGWBCLGCTNEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methanesulfonamido-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}propanamide
• IUPAC传统名: 3-methanesulfonamido-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}propanamide
• 别名: N~1~-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-N~3~-(methylsulfonyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 11.219838
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6832943
• LogD (pH = 7.4): -2.6833503
• Log P: -2.6832922
• 摩尔折射率: 90.5995 cm^3
• 极化性: 34.555458 Å^3
• 极化表面积: 111.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.44
• LOG S: -1.03
• 极化表面积: 113.4 Å^2
• 可自由旋转的化学键: 6