6-[2-(5-methoxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]-N-phenyl-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 377729
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: C12(C(C1)C(=O)Nc1ccccc1)CCN(C(=O)CC1C(=O)Nc3c1cc(cc3)OC)CC2
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N1CCC3(CC1)CC3C(=O)Nc1ccccc1)C(=O)N2
• InChI: InChI=1S/C25H27N3O4/c1-32-17-7-8-21-18(13-17)19(23(30)27-21)14-22(29)28-11-9-25(10-12-28)15-20(25)24(31)26-16-5-3-2-4-6-16/h2-8,13,19-20H,9-12,14-15H2,1H3,(H,26,31)(H,27,30)
• InChIKey: LZWWMKLJEOBVMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(5-methoxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]-N-phenyl-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[2-(5-methoxy-2-oxo-1,3-dihydroindol-3-yl)acetyl]-N-phenyl-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(5-methoxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]-N-phenyl-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.617659
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8528544
• LogD (pH = 7.4): 1.8528519
• Log P: 1.8528545
• 摩尔折射率: 122.3853 cm^3
• 极化性: 45.96308 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.39
• LOG S: -5.15
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4