2-methyl-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 391278
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C21H31N5O3/c1-23-19(27)7-6-18(22-23)21(29)25-13-8-17(9-14-25)26-12-4-5-16(15-26)20(28)24-10-2-3-11-24/h6-7,16-17H,2-5,8-15H2,1H3
• InChIKey: UMLBHWRQKWJYMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyridazin-3-one
• 别名: 2-methyl-6-{[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]carbonyl}pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.5601315
• LogD (pH = 7.4): -2.2868888
• Log P: -0.17118667
• 摩尔折射率: 111.5802 cm^3
• 极化性: 42.16504 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.76
• LOG S: -2.79
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 3