2-[2-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 410913
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)N(Cc2c1cccc2)C)CC(=O)N1CC2(C(=O)NCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCNC2=O)CN1C(=O)N(C)Cc2c1cccc2
• InChI: InChI=1S/C19H24N4O3/c1-21-11-14-5-2-3-6-15(14)23(18(21)26)12-16(24)22-10-8-19(13-22)7-4-9-20-17(19)25/h2-3,5-6H,4,7-13H2,1H3,(H,20,25)
• InChIKey: IXEARFQITXMWLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(3-methyl-2-oxo-4H-quinazolin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 3-methyl-1-[2-oxo-2-(6-oxo-2,7-diazaspiro[4.5]dec-2-yl)ethyl]-3,4-dihydro-2(1H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 13.877478
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21331814
• LogD (pH = 7.4): -0.21331818
• Log P: -0.21331805
• 摩尔折射率: 96.478 cm^3
• 极化性: 36.86249 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 0.16
• LOG S: -3.25
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2