8-(6-methyl-4-oxo-1,4-dihydropyridine-3-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 533657
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCC(C)C)CCC2)c(=O)cc([nH]c1)C
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)c2c[nH]c(cc2=O)C)CCC1=O)C
• InChI: InChI=1S/C21H31N3O3/c1-15(2)6-10-23-13-21(8-5-19(23)26)7-4-9-24(14-21)20(27)17-12-22-16(3)11-18(17)25/h11-12,15H,4-10,13-14H2,1-3H3,(H,22,25)
• InChIKey: RWPJTNZODZCXMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-methyl-4-oxo-1,4-dihydropyridine-3-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methylbutyl)-8-[(6-methyl-4-oxo-1,4-dihydro-3-pyridinyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 12.123617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3548446
• LogD (pH = 7.4): 1.354838
• Log P: 1.3548459
• 摩尔折射率: 106.5557 cm^3
• 极化性: 40.373936 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.75
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 4