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

• ChemBase编号: 218317
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: C12(NC(=O)c3c(N2)cccc3)C(=O)N(c2c1cccc2)CCC(C)C
• Canonical SMILES: CC(CCN1c2ccccc2C2(C1=O)NC(=O)c1c(N2)cccc1)C
• InChI: InChI=1S/C20H21N3O2/c1-13(2)11-12-23-17-10-6-4-8-15(17)20(19(23)25)21-16-9-5-3-7-14(16)18(24)22-20/h3-10,13,21H,11-12H2,1-2H3,(H,22,24)
• InChIKey: AKBVHFOHASWOMC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274227
• PubChem CID: 16408289

理论计算性质

• Acid pKa: 9.65771
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0018473
• LogD (pH = 7.4): 3.999627
• Log P: 4.0018754
• 摩尔折射率: 97.7079 cm^3
• 极化性: 36.513157 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 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