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

• ChemBase编号: 352183
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(C(=O)c2[nH]c(=O)ccc2)CC2(N(CCC1)C)CCNCC2
• Canonical SMILES: CN1CCCN(CC21CCNCC2)C(=O)c1cccc(=O)[nH]1
• InChI: InChI=1S/C16H24N4O2/c1-19-10-3-11-20(12-16(19)6-8-17-9-7-16)15(22)13-4-2-5-14(21)18-13/h2,4-5,17H,3,6-12H2,1H3,(H,18,21)
• InChIKey: PYXJSBCRNRSHJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.422833
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.15392
• LogD (pH = 7.4): -3.8668654
• Log P: -1.9158777
• 摩尔折射率: 87.9277 cm^3
• 极化性: 33.005116 Å^3
• 极化表面积: 64.68 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: 2
• Log P: -0.64
• LOG S: -2.18
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 1