1'-[2-(4-fluorophenyl)-2-hydroxyacetyl]-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 658175
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)C(c1ccc(cc1)F)O)CC2
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)N1CCC2(CC1)c1ccccc1N(C2=O)C)O
• InChI: InChI=1S/C21H21FN2O3/c1-23-17-5-3-2-4-16(17)21(20(23)27)10-12-24(13-11-21)19(26)18(25)14-6-8-15(22)9-7-14/h2-9,18,25H,10-13H2,1H3
• InChIKey: ZHOMMHSLTAEQBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[2-(4-fluorophenyl)-2-hydroxyacetyl]-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[2-(4-fluorophenyl)-2-hydroxyacetyl]-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(4-fluorophenyl)(hydroxy)acetyl]-1-methylspiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.414537
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7669982
• LogD (pH = 7.4): 1.766994
• Log P: 1.7669982
• 摩尔折射率: 98.8489 cm^3
• 极化性: 37.736256 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: 2.62
• LOG S: -4.12
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2