2-methyl-4-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 702703
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: O=C(c1nn(C)c(=O)c2c1cccc2)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C18H21N3O3/c1-20-16(22)14-6-3-2-5-13(14)15(19-20)17(23)21-10-8-18(9-11-21)7-4-12-24-18/h2-3,5-6H,4,7-12H2,1H3
• InChIKey: IQBKURJXYLKZPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-methyl-4-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}phthalazin-1-one
• 别名: 2-methyl-4-(1-oxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-1(2H)-phthalazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.94946605
• LogD (pH = 7.4): 0.9494661
• Log P: 0.9494661
• 摩尔折射率: 90.2096 cm^3
• 极化性: 33.86928 Å^3
• 极化表面积: 62.21 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: 0
• Log P: 0.26
• LOG S: -3.12
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 1