1-(2-methylpropyl)-1,2,3',4'-tetrahydro-1'H-spiro[indole-3,2'-quinazoline]-2,4'-dione

• ChemBase编号: 219515
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: C12(NC(=O)c3c(N2)cccc3)C(=O)N(c2c1cccc2)CC(C)C
• Canonical SMILES: CC(CN1c2ccccc2C2(C1=O)NC(=O)c1c(N2)cccc1)C
• InChI: InChI=1S/C19H19N3O2/c1-12(2)11-22-16-10-6-4-8-14(16)19(18(22)24)20-15-9-5-3-7-13(15)17(23)21-19/h3-10,12,20H,11H2,1-2H3,(H,21,23)
• InChIKey: FZYIUFYYRMCJQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-1,2,3',4'-tetrahydro-1'H-spiro[indole-3,2'-quinazoline]-2,4'-dione
• IUPAC传统名: 1-(2-methylpropyl)-1',3'-dihydrospiro[indole-3,2'-quinazoline]-2,4'-dione

登记号

• PubChem SID: 164275425
• PubChem CID: 16409418

理论计算性质

• Acid pKa: 9.64761
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6352315
• LogD (pH = 7.4): 3.6329625
• Log P: 3.6352606
• 摩尔折射率: 93.0299 cm^3
• 极化性: 34.67248 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds