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

• ChemBase编号: 824233
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: C12(C(=O)Nc3c1cccc3)CN(Cc1cc(=O)c(co1)OC)CCC2
• Canonical SMILES: COc1coc(cc1=O)CN1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C19H20N2O4/c1-24-17-11-25-13(9-16(17)22)10-21-8-4-7-19(12-21)14-5-2-3-6-15(14)20-18(19)23/h2-3,5-6,9,11H,4,7-8,10,12H2,1H3,(H,20,23)
• InChIKey: NJDRMUOGPDPNKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.179846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28949314
• LogD (pH = 7.4): 1.347466
• Log P: 1.7009844
• 摩尔折射率: 96.7869 cm^3
• 极化性: 35.78832 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.4
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 3