1'-[2-(3-hydroxyphenyl)acetyl]-1-methyl-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 391021
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)Cc1cc(O)ccc1)CCC2
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCCC2(C1)C(=O)N(c1c2cccc1)C
• InChI: InChI=1S/C21H22N2O3/c1-22-18-9-3-2-8-17(18)21(20(22)26)10-5-11-23(14-21)19(25)13-15-6-4-7-16(24)12-15/h2-4,6-9,12,24H,5,10-11,13-14H2,1H3
• InChIKey: AVBWFNSRAZROOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[2-(3-hydroxyphenyl)acetyl]-1-methyl-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-[2-(3-hydroxyphenyl)acetyl]-1-methylspiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[(3-hydroxyphenyl)acetyl]-1-methylspiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.438061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.191747
• LogD (pH = 7.4): 2.1878598
• Log P: 2.1917968
• 摩尔折射率: 99.1212 cm^3
• 极化性: 38.0407 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.32
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2