2-methyl-6-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 467842
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC2(CN(CCCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCC2(C1)CCCN(C2)CCCc1ccccc1
• InChI: InChI=1S/C23H30N4O2/c1-25-21(28)11-10-20(24-25)22(29)27-16-13-23(18-27)12-6-15-26(17-23)14-5-9-19-7-3-2-4-8-19/h2-4,7-8,10-11H,5-6,9,12-18H2,1H3
• InChIKey: GMFRKEFEPIVHTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]pyridazin-3-one
• 别名: 2-methyl-6-{[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]dec-2-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): -0.8437365
• LogD (pH = 7.4): 0.46813816
• Log P: 2.5322673
• 摩尔折射率: 115.4948 cm^3
• 极化性: 43.80165 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -4.76
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5