8-(3-methyl-4-oxo-3,4-dihydroquinazoline-7-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 585088
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N1CCC3(OC(=O)NC3)CCC1)cc2
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C18H20N4O4/c1-21-11-20-14-9-12(3-4-13(14)16(21)24)15(23)22-7-2-5-18(6-8-22)10-19-17(25)26-18/h3-4,9,11H,2,5-8,10H2,1H3,(H,19,25)
• InChIKey: NJYWKULZEHUSML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-methyl-4-oxo-3,4-dihydroquinazoline-7-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-(3-methyl-4-oxoquinazoline-7-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(3-methyl-4-oxo-3,4-dihydro-7-quinazolinyl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.420605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1649902
• LogD (pH = 7.4): 0.16532429
• Log P: 0.16533226
• 摩尔折射率: 95.6823 cm^3
• 极化性: 34.93129 Å^3
• 极化表面积: 91.31 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: 1
• Log P: -0.69
• LOG S: -2.52
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 1