1'-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 522750
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CCC2(C(=O)Nc3c2cccc3)CC1
• Canonical SMILES: O=C1Nc2c(C31CCN(CC3)C(=O)c1coc3c1C(=O)CCC3)cccc2
• InChI: InChI=1S/C21H20N2O4/c24-16-6-3-7-17-18(16)13(12-27-17)19(25)23-10-8-21(9-11-23)14-4-1-2-5-15(14)22-20(21)26/h1-2,4-5,12H,3,6-11H2,(H,22,26)
• InChIKey: JPYYPNNCZUKIMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.229546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7074412
• LogD (pH = 7.4): 1.7074406
• Log P: 1.7074413
• 摩尔折射率: 100.9406 cm^3
• 极化性: 37.140926 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.32
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 1