2-[2-(dimethylamino)ethyl]-8-(6-oxo-1,6-dihydropyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 759237
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCN(C)C)CCC2)c[nH]c(=O)cc1
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)C(=O)c2ccc(=O)[nH]c2)CCC1=O)C
• InChI: InChI=1S/C19H28N4O3/c1-21(2)10-11-22-13-19(8-6-17(22)25)7-3-9-23(14-19)18(26)15-4-5-16(24)20-12-15/h4-5,12H,3,6-11,13-14H2,1-2H3,(H,20,24)
• InChIKey: ZETPFKMXSUTOIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-(6-oxo-1,6-dihydropyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-(6-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-[(6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 10.590423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7031465
• LogD (pH = 7.4): -1.9480447
• Log P: -0.8485794
• 摩尔折射率: 100.6873 cm^3
• 极化性: 38.2284 Å^3
• 极化表面积: 72.96 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: 1
• Log P: -0.99
• LOG S: -2.29
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 4