6-{2-methyl-2,8-diazaspiro[4.5]decane-8-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 376108
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: c1(C(=O)N2CCC3(CN(CC3)C)CC2)[nH]c(=O)ccc1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)c1cccc(=O)[nH]1
• InChI: InChI=1S/C15H21N3O2/c1-17-8-5-15(11-17)6-9-18(10-7-15)14(20)12-3-2-4-13(19)16-12/h2-4H,5-11H2,1H3,(H,16,19)
• InChIKey: HAFMKXRAHKCBEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-methyl-2,8-diazaspiro[4.5]decane-8-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-{2-methyl-2,8-diazaspiro[4.5]decane-8-carbonyl}-1H-pyridin-2-one
• 别名: 6-[(2-methyl-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.821875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.692973
• LogD (pH = 7.4): -2.3663523
• Log P: -0.87482554
• 摩尔折射率: 79.9018 cm^3
• 极化性: 29.637924 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.96
• LOG S: -1.7
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1