4-{7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane-3-carbonyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 763606
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(C(=O)N2CCC3(N(CCCN(C3)C)C)CC2)cc(=O)[nH]c(c1)C
• Canonical SMILES: CN1CCCN(C2(C1)CCN(CC2)C(=O)c1cc(C)[nH]c(=O)c1)C
• InChI: InChI=1S/C18H28N4O2/c1-14-11-15(12-16(23)19-14)17(24)22-9-5-18(6-10-22)13-20(2)7-4-8-21(18)3/h11-12H,4-10,13H2,1-3H3,(H,19,23)
• InChIKey: XOQJLFJRKJGZHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane-3-carbonyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-{7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane-3-carbonyl}-6-methyl-1H-pyridin-2-one
• 别名: 4-[(7,11-dimethyl-3,7,11-triazaspiro[5.6]dodec-3-yl)carbonyl]-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• LogD (pH = 7.4): -3.4047904
• Log P: -1.1839776
• 摩尔折射率: 97.7354 cm^3
• 极化性: 36.684376 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
• Acid pKa: 11.01101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.8269176

Provided by Chembridge

• Log P: -0.07
• LOG S: -2.87
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 1