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

• ChemBase编号: 751636
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCN(C)C)CCC2)c(=O)cc([nH]c1)C
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)C(=O)c2c[nH]c(cc2=O)C)CCC1=O)C
• InChI: InChI=1S/C20H30N4O3/c1-15-11-17(25)16(12-21-15)19(27)24-8-4-6-20(14-24)7-5-18(26)23(13-20)10-9-22(2)3/h11-12H,4-10,13-14H2,1-3H3,(H,21,25)
• InChIKey: VFRCHSXGDPLOFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-(6-methyl-4-oxo-1,4-dihydropyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-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: 12.123713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.092104
• LogD (pH = 7.4): -1.3367966
• Log P: -0.23742771
• 摩尔折射率: 106.1526 cm^3
• 极化性: 40.065155 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: -0.82
• LOG S: -2.54
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 4