N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 511656
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1c(N2CC(CNC(=O)CN3C(=O)CCC3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(CN1CCCC1=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H23N5O3/c1-19-16(24)7-13(9-18-19)20-6-4-12(10-20)8-17-14(22)11-21-5-2-3-15(21)23/h7,9,12H,2-6,8,10-11H2,1H3,(H,17,22)
• InChIKey: MNWVWOGXLLFOIZ-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}-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-2-(2-oxo-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.377439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.964666
• LogD (pH = 7.4): -1.9646646
• Log P: -1.9646646
• 摩尔折射率: 90.0911 cm^3
• 极化性: 33.343605 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -2.06
• LOG S: -1.18
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5