6-{3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 645169
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1=C(C(=O)N2CCC3(CCN(CC3)C)CCC2)CCC(=O)N1
• Canonical SMILES: CN1CCC2(CC1)CCCN(CC2)C(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C16H26N4O2/c1-19-10-6-16(7-11-19)5-2-9-20(12-8-16)15(22)13-3-4-14(21)18-17-13/h2-12H2,1H3,(H,18,21)
• InChIKey: VWMZHVLSMQTYBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-[(3-methyl-3,9-diazaspiro[5.6]dodec-9-yl)carbonyl]-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.652197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.157497
• LogD (pH = 7.4): -2.2510388
• Log P: 0.18339539
• 摩尔折射率: 85.0695 cm^3
• 极化性: 32.701492 Å^3
• 极化表面积: 65.01 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: -0.96
• LOG S: -1.93
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 1