6-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 858403
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: N1(C(=O)C2=NNC(=O)CC2)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C15H25N5O2/c1-18-7-5-15(6-8-18)11-20(10-9-19(15)2)14(22)12-3-4-13(21)17-16-12/h3-11H2,1-2H3,(H,17,21)
• InChIKey: RQZUIWKLBAAZNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-[(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)carbonyl]-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.64321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.873842
• LogD (pH = 7.4): -2.6291137
• Log P: -1.0246015
• 摩尔折射率: 84.1687 cm^3
• 极化性: 32.395073 Å^3
• 极化表面积: 68.25 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: 5
• 质子供体: 1
• Log P: -1.7
• LOG S: -1.3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 1