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

• ChemBase编号: 443255
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(N2CC3(C(=O)N(CCC3)C)CC2)nc2c(c(n1)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C19H24N4O2/c1-13-15-6-5-14(25-3)11-16(15)21-18(20-13)23-10-8-19(12-23)7-4-9-22(2)17(19)24/h5-6,11H,4,7-10,12H2,1-3H3
• InChIKey: DBDUTXLJPCBKJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.957809
• LogD (pH = 7.4): 2.1346908
• Log P: 2.1375003
• 摩尔折射率: 96.8427 cm^3
• 极化性: 37.785885 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.43
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2