10'-methoxy-5',5',7'-trimethyl-3,4-dihydro-1H-4'-azaspiro[quinazoline-2,2'-tricyclo[6.3.1.04,12]dodecane]-1'(12'),6',8',10'-tetraene-3',4-dione

• ChemBase编号: 216437
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: C12(C(=O)N3c4c1cc(cc4C(=CC3(C)C)C)OC)NC(=O)c1c(N2)cccc1
• Canonical SMILES: COc1cc2C(=CC(N3c2c(c1)C1(NC(=O)c2c(N1)cccc2)C3=O)(C)C)C
• InChI: InChI=1S/C22H21N3O3/c1-12-11-21(2,3)25-18-15(12)9-13(28-4)10-16(18)22(20(25)27)23-17-8-6-5-7-14(17)19(26)24-22/h5-11,23H,1-4H3,(H,24,26)
• InChIKey: DEVNHINVTAHYMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10'-methoxy-5',5',7'-trimethyl-3,4-dihydro-1H-4'-azaspiro[quinazoline-2,2'-tricyclo[6.3.1.0^4,^1^2]dodecane]-1'(12'),6',8',10'-tetraene-3',4-dione
• IUPAC传统名: 10'-methoxy-5',5',7'-trimethyl-1,3-dihydro-4'-azaspiro[quinazoline-2,2'-tricyclo[6.3.1.0^4,^1^2]dodecane]-1'(12'),6',8',10'-tetraene-3',4-dione

登记号

• PubChem SID: 164272347
• PubChem CID: 16406776

理论计算性质

• Acid pKa: 9.60381
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5909436
• LogD (pH = 7.4): 3.5884461
• Log P: 3.5909755
• 摩尔折射率: 107.9611 cm^3
• 极化性: 39.978184 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 1
• 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