2-butyl-8-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 661548
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)c2ccc(=O)n(n2)C)CCC1=O
• InChI: InChI=1S/C19H28N4O3/c1-3-4-11-22-13-19(10-8-17(22)25)9-5-12-23(14-19)18(26)15-6-7-16(24)21(2)20-15/h6-7H,3-5,8-14H2,1-2H3
• InChIKey: SUBYHFAAVAPEFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-8-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-butyl-8-(1-methyl-6-oxopyridazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-butyl-8-[(1-methyl-6-oxo-1,6-dihydro-3-pyridazinyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8911314
• LogD (pH = 7.4): 0.89113194
• Log P: 0.89113194
• 摩尔折射率: 99.6263 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.08
• LOG S: -3.21
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4