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

• ChemBase编号: 519617
• 分子式: C15H25N5O4S
• 平均质量: 371.4551
• 单一同位素质量: 371.16272531
• SMILES: S(=O)(=O)(N(CCC(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1)C)C
• Canonical SMILES: O=C(CCN(S(=O)(=O)C)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H25N5O4S/c1-18(25(3,23)24)6-5-14(21)16-9-12-4-7-20(11-12)13-8-15(22)19(2)17-10-13/h8,10,12H,4-7,9,11H2,1-3H3,(H,16,21)
• InChIKey: JTXQASUBKCUUHW-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}-3-(N-methylmethanesulfonamido)propanamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(N-methylmethanesulfonamido)propanamide
• 别名: N~3~-methyl-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: 15.389701
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4596174
• LogD (pH = 7.4): -2.459616
• Log P: -2.459616
• 摩尔折射率: 95.4962 cm^3
• 极化性: 36.38008 Å^3
• 极化表面积: 102.39 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: 1
• Log P: -1.66
• LOG S: -1.8
• 极化表面积: 104.61 Å^2
• 可自由旋转的化学键: 6