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

• ChemBase编号: 756611
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCCC1=O)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C19H27N5O3/c25-17-6-4-10-23(17)15-5-3-9-22(13-15)19(27)14-24-18(26)11-16(12-20-24)21-7-1-2-8-21/h11-12,15H,1-10,13-14H2
• InChIKey: VSVXEWZVGGSQBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]ethyl}-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-oxo-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]ethyl}-5-(pyrrolidin-1-yl)pyridazin-3-one
• 别名: 2-{2-oxo-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]ethyl}-5-pyrrolidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.600669
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.93537724
• LogD (pH = 7.4): -0.93537694
• Log P: -0.93537694
• 摩尔折射率: 102.1898 cm^3
• 极化性: 38.12042 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.8
• LOG S: -2.55
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 4