2-(3-methyl-4-oxo-3,4-dihydroquinazoline-7-carbonyl)-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 353070
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(C(=O)c2cc3c(c(=O)n(cn3)C)cc2)CC1
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)C(=O)c1ccc2c(c1)ncn(c2=O)C)C
• InChI: InChI=1S/C21H26N4O3/c1-14(2)25-9-4-7-21(20(25)28)8-10-24(12-21)18(26)15-5-6-16-17(11-15)22-13-23(3)19(16)27/h5-6,11,13-14H,4,7-10,12H2,1-3H3
• InChIKey: ZTZKIPJXFOIOIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-4-oxo-3,4-dihydroquinazoline-7-carbonyl)-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-2-(3-methyl-4-oxoquinazoline-7-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-[(7-isopropyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)carbonyl]-3-methylquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.97135997
• LogD (pH = 7.4): 0.971698
• Log P: 0.9717023
• 摩尔折射率: 108.4482 cm^3
• 极化性: 39.696644 Å^3
• 极化表面积: 73.29 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: -0.15
• LOG S: -3.17
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2