2-{2-oxa-7-azaspiro[4.5]decane-7-carbonyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 681050
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1CC2(COCC2)CCC1
• Canonical SMILES: O=C(c1nc2ccccc2c(=O)[nH]1)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C17H19N3O3/c21-15-12-4-1-2-5-13(12)18-14(19-15)16(22)20-8-3-6-17(10-20)7-9-23-11-17/h1-2,4-5H,3,6-11H2,(H,18,19,21)
• InChIKey: LPMVAWLTZRFGPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxa-7-azaspiro[4.5]decane-7-carbonyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-{2-oxa-7-azaspiro[4.5]decane-7-carbonyl}-3H-quinazolin-4-one
• 别名: 2-(2-oxa-7-azaspiro[4.5]dec-7-ylcarbonyl)quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 7.7640038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85348535
• LogD (pH = 7.4): 0.7203877
• Log P: 0.85560644
• 摩尔折射率: 86.6064 cm^3
• 极化性: 32.033188 Å^3
• 极化表面积: 71.0 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: 0.37
• LOG S: -2.86
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 1