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

• ChemBase编号: 363427
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: c1c(N2CC(CNC(=O)CCNC(=O)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(NCC1CCN(C1)c1cnn(c(=O)c1)C)CCNC(=O)C
• InChI: InChI=1S/C15H23N5O3/c1-11(21)16-5-3-14(22)17-8-12-4-6-20(10-12)13-7-15(23)19(2)18-9-13/h7,9,12H,3-6,8,10H2,1-2H3,(H,16,21)(H,17,22)
• InChIKey: CBEQSYWLMRKSTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.439591
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1783323
• LogD (pH = 7.4): -2.178331
• Log P: -2.178331
• 摩尔折射率: 86.9985 cm^3
• 极化性: 32.22733 Å^3
• 极化表面积: 94.11 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: 4
• 质子供体: 2
• Log P: -2.54
• LOG S: -0.69
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6