2-[2-(dimethylamino)ethyl]-9-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 466973
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCN(C)C)CC2)cn(c(=O)cc1)C
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)C(=O)c2ccc(=O)n(c2)C)CCC1=O)C
• InChI: InChI=1S/C20H30N4O3/c1-21(2)12-13-24-15-20(7-6-18(24)26)8-10-23(11-9-20)19(27)16-4-5-17(25)22(3)14-16/h4-5,14H,6-13,15H2,1-3H3
• InChIKey: PDKZMLWCQNVPGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-(1-methyl-6-oxopyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-[(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-2,9-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): -3.6354892
• LogD (pH = 7.4): -1.880174
• Log P: -0.7808108
• 摩尔折射率: 105.738 cm^3
• 极化性: 40.065155 Å^3
• 极化表面积: 64.17 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: -0.77
• LOG S: -2.58
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 4