7-methyl-2-[3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 461421
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CCn2c(=O)c3c(nc2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C20H24N4O3/c1-22-10-4-8-20(19(22)27)9-12-23(13-20)17(25)7-11-24-14-21-16-6-3-2-5-15(16)18(24)26/h2-3,5-6,14H,4,7-13H2,1H3
• InChIKey: UOJKDBXOLKXEAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[3-(4-oxoquinazolin-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 3-[3-(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)-3-oxopropyl]quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.25332758
• LogD (pH = 7.4): 0.2557021
• Log P: 0.25573248
• 摩尔折射率: 102.8086 cm^3
• 极化性: 38.07475 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.38
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3