7-methyl-2-(2-phenylquinazolin-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 787423
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1(nc(nc2c1cccc2)c1ccccc1)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)c1nc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C23H24N4O/c1-26-14-7-12-23(22(26)28)13-15-27(16-23)21-18-10-5-6-11-19(18)24-20(25-21)17-8-3-2-4-9-17/h2-6,8-11H,7,12-16H2,1H3
• InChIKey: VPXFATYTFGQABK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-(2-phenylquinazolin-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-(2-phenylquinazolin-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-(2-phenylquinazolin-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5168624
• LogD (pH = 7.4): 4.618556
• Log P: 4.6200213
• 摩尔折射率: 121.5666 cm^3
• 极化性: 43.828777 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.38
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2