1'-(7-methyl-1-benzofuran-2-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 560088
• 分子式: C22H20N2O3
• 平均质量: 360.4058
• 单一同位素质量: 360.14739251
• SMILES: c1(oc2c(c1)cccc2C)C(=O)N1CCC2(C(=O)Nc3c2cccc3)CC1
• Canonical SMILES: O=C1Nc2c(C31CCN(CC3)C(=O)c1cc3c(o1)c(C)ccc3)cccc2
• InChI: InChI=1S/C22H20N2O3/c1-14-5-4-6-15-13-18(27-19(14)15)20(25)24-11-9-22(10-12-24)16-7-2-3-8-17(16)23-21(22)26/h2-8,13H,9-12H2,1H3,(H,23,26)
• InChIKey: NJDQFQHMKYIEHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(7-methyl-1-benzofuran-2-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-(7-methyl-1-benzofuran-2-carbonyl)-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(7-methyl-1-benzofuran-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: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.087769
• LogD (pH = 7.4): 3.0877686
• Log P: 3.0877693
• 摩尔折射率: 103.8868 cm^3
• 极化性: 39.689224 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.06
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 1