1'-(5-methoxy-4-oxo-4H-pyran-2-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 856573
• 分子式: C19H18N2O5
• 平均质量: 354.35662
• 单一同位素质量: 354.12157169
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(C(=O)c1cc(=O)c(co1)OC)CC2
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C19H18N2O5/c1-25-16-11-26-15(10-14(16)22)17(23)21-8-6-19(7-9-21)12-4-2-3-5-13(12)20-18(19)24/h2-5,10-11H,6-9H2,1H3,(H,20,24)
• InChIKey: IJAQQDHFEBYLCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(5-methoxy-4-oxo-4H-pyran-2-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-(5-methoxy-4-oxopyran-2-carbonyl)-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(5-methoxy-4-oxo-4H-pyran-2-yl)carbonyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.236344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9492034
• LogD (pH = 7.4): 0.949203
• Log P: 0.9492036
• 摩尔折射率: 96.7722 cm^3
• 极化性: 35.514652 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.13
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 2