5,6-dimethyl-2-(2-oxo-2-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 431011
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CCN1CCCC1=O)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C19H28N4O3/c1-14-12-18(25)23(20-15(14)2)13-19(26)22-10-6-16(7-11-22)5-9-21-8-3-4-17(21)24/h12,16H,3-11,13H2,1-2H3
• InChIKey: KODMXBLVKZZWHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-(2-oxo-2-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5,6-dimethyl-2-(2-oxo-2-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)pyridazin-3-one
• 别名: 5,6-dimethyl-2-(2-oxo-2-{4-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinyl}ethyl)-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.615392
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.25135922
• LogD (pH = 7.4): -0.25135913
• Log P: -0.25135913
• 摩尔折射率: 99.505 cm^3
• 极化性: 37.685226 Å^3
• 极化表面积: 73.29 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: 0
• Log P: -0.42
• LOG S: -2.78
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5