7-(2-oxo-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethoxy)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase编号: 220445
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)N1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(N1CC2(CC1CC(C2)(C)C)C)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C23H29N3O3/c1-22(2)10-15-11-23(3,13-22)14-26(15)20(27)12-29-16-6-7-18-17(9-16)21(28)25-8-4-5-19(25)24-18/h6-7,9,15H,4-5,8,10-14H2,1-3H3
• InChIKey: FOUFSMIENYXCSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-oxo-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethoxy)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC传统名: 7-(2-oxo-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethoxy)-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one

登记号

• PubChem SID: 164276355
• PubChem CID: 17572251

理论计算性质

• Acid pKa: 16.55009
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3755345
• LogD (pH = 7.4): 2.3957853
• Log P: 2.39605
• 摩尔折射率: 111.9203 cm^3
• 极化性: 42.312164 Å^3
• 极化表面积: 62.21 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