3-methyl-7-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 670397
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N1CC3(OC(=O)N(C3)C)CC1)cc2
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C17H18N4O4/c1-19-8-17(25-16(19)24)5-6-21(9-17)14(22)11-3-4-12-13(7-11)18-10-20(2)15(12)23/h3-4,7,10H,5-6,8-9H2,1-2H3
• InChIKey: XQQKWBXVZBUQPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-methyl-7-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl}quinazolin-4-one
• 别名: 3-methyl-7-[(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]non-7-yl)carbonyl]-4(3H)-quinazolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18865554
• LogD (pH = 7.4): -0.18831839
• Log P: -0.18831408
• 摩尔折射率: 91.069 cm^3
• 极化性: 33.104656 Å^3
• 极化表面积: 82.52 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: 0
• Log P: -1.58
• LOG S: -1.66
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 1