2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 645735
• 分子式: C16H22N6O4
• 平均质量: 362.38368
• 单一同位素质量: 362.17025321
• SMILES: N1(C(=O)N(CC1=O)C)CC(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(CN1C(=O)CN(C1=O)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H22N6O4/c1-19-10-15(25)22(16(19)26)9-13(23)17-6-11-3-4-21(8-11)12-5-14(24)20(2)18-7-12/h5,7,11H,3-4,6,8-10H2,1-2H3,(H,17,23)
• InChIKey: YFINHORAPWNWSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-(3-methyl-2,5-dioxo-1-imidazolidinyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.690109
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.611601
• LogD (pH = 7.4): -2.6115997
• Log P: -2.6115997
• 摩尔折射率: 93.776 cm^3
• 极化性: 34.639214 Å^3
• 极化表面积: 105.63 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: 5
• 质子供体: 1
• Log P: -3.18
• LOG S: -0.44
• 极化表面积: 107.85 Å^2
• 可自由旋转的化学键: 5