2-methyl-6-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 398659
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CCC2(N(CC(C2)c2ccccc2)C)CC1
• Canonical SMILES: CN1CC(CC21CCN(CC2)C(=O)c1ccc(=O)n(n1)C)c1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-23-15-17(16-6-4-3-5-7-16)14-21(23)10-12-25(13-11-21)20(27)18-8-9-19(26)24(2)22-18/h3-9,17H,10-15H2,1-2H3
• InChIKey: QTOAIQHSHFNSBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}pyridazin-3-one
• 别名: 2-methyl-6-[(1-methyl-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)carbonyl]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0543027
• LogD (pH = 7.4): -0.9793645
• Log P: 1.3819312
• 摩尔折射率: 106.1929 cm^3
• 极化性: 40.117344 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.34
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2