2-methyl-9-(3-methyl-4-oxo-3,4-dihydroquinazoline-7-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 420342
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N1CCC3(CN(C(=O)CC3)C)CC1)cc2
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)C(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C20H24N4O3/c1-22-12-20(6-5-17(22)25)7-9-24(10-8-20)18(26)14-3-4-15-16(11-14)21-13-23(2)19(15)27/h3-4,11,13H,5-10,12H2,1-2H3
• InChIKey: AJBVSGQAIIOOCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-(3-methyl-4-oxo-3,4-dihydroquinazoline-7-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-(3-methyl-4-oxoquinazoline-7-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[(3-methyl-4-oxo-3,4-dihydroquinazolin-7-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13061151
• LogD (pH = 7.4): 0.13094932
• Log P: 0.13095362
• 摩尔折射率: 103.83 cm^3
• 极化性: 37.86252 Å^3
• 极化表面积: 73.29 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: -0.89
• LOG S: -2.44
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 1