3-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 407681
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCN(CC3)C)c(=O)[nH]c(cc1)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C17H26N4O2/c1-13-4-5-14(15(22)18-13)16(23)21-11-10-20(3)17(12-21)6-8-19(2)9-7-17/h4-5H,6-12H2,1-3H3,(H,18,22)
• InChIKey: DRFWKPNVWMPQKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-6-methyl-1H-pyridin-2-one
• 别名: 3-[(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)carbonyl]-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.758952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.7095666
• LogD (pH = 7.4): -2.3811827
• Log P: -0.8585557
• 摩尔折射率: 92.9451 cm^3
• 极化性: 34.844402 Å^3
• 极化表面积: 55.89 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: 4
• 质子供体: 1
• Log P: -0.04
• LOG S: -2.8
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 1