2-methyl-8-(3-methyl-4-oxo-3,4-dihydroquinazoline-7-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 819976
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N1CCC3(CN(C(=O)C3)C)CC1)cc2
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)C(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C19H22N4O3/c1-21-11-19(10-16(21)24)5-7-23(8-6-19)17(25)13-3-4-14-15(9-13)20-12-22(2)18(14)26/h3-4,9,12H,5-8,10-11H2,1-2H3
• InChIKey: MIPBJJCQIZDIOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-(3-methyl-4-oxo-3,4-dihydroquinazoline-7-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-(3-methyl-4-oxoquinazoline-7-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 3-methyl-7-[(2-methyl-3-oxo-2,8-diazaspiro[4.5]dec-8-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): -0.31395718
• LogD (pH = 7.4): -0.31361935
• Log P: -0.31361502
• 摩尔折射率: 99.229 cm^3
• 极化性: 36.029484 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: -1.12
• LOG S: -2.14
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 1