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

• ChemBase编号: 222797
• 分子式: C25H24N4O2
• 平均质量: 412.48366
• 单一同位素质量: 412.18992603
• SMILES: C12(N(C(=O)c3c(N1)cccc3)CC(N(C)C)c1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: CN(C(c1ccccc1)CN1C(=O)c2ccccc2NC21C(=O)Nc1c2cccc1)C
• InChI: InChI=1S/C25H24N4O2/c1-28(2)22(17-10-4-3-5-11-17)16-29-23(30)18-12-6-8-14-20(18)27-25(29)19-13-7-9-15-21(19)26-24(25)31/h3-15,22,27H,16H2,1-2H3,(H,26,31)
• InChIKey: OYBOOSWHSZRNLY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278707
• PubChem CID: 45490481

理论计算性质

• Acid pKa: 9.704156
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.132936
• LogD (pH = 7.4): 3.8889942
• Log P: 4.4406266
• 摩尔折射率: 123.3684 cm^3
• 极化性: 45.793655 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4
• 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