1'-(3-hydroxy-4-methoxybenzoyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 761739
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)c1cc(c(cc1)OC)O)CCC2
• Canonical SMILES: COc1ccc(cc1O)C(=O)N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C20H20N2O4/c1-26-17-8-7-13(11-16(17)23)18(24)22-10-4-9-20(12-22)14-5-2-3-6-15(14)21-19(20)25/h2-3,5-8,11,23H,4,9-10,12H2,1H3,(H,21,25)
• InChIKey: ZPBXKNPPEXMFCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(3-hydroxy-4-methoxybenzoyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-(3-hydroxy-4-methoxybenzoyl)-1H-spiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-(3-hydroxy-4-methoxybenzoyl)spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.267455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1898203
• LogD (pH = 7.4): 2.184084
• Log P: 2.1898942
• 摩尔折射率: 98.4171 cm^3
• 极化性: 36.68023 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.55
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2