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

• ChemBase编号: 436349
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(Cc1c(cc(cc1)OC)F)CC2
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C21H23FN2O2/c1-23-19-6-4-3-5-17(19)21(20(23)25)9-11-24(12-10-21)14-15-7-8-16(26-2)13-18(15)22/h3-8,13H,9-12,14H2,1-2H3
• InChIKey: HPYUOJIBEUTALB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(2-fluoro-4-methoxyphenyl)methyl]-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[(2-fluoro-4-methoxyphenyl)methyl]-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-(2-fluoro-4-methoxybenzyl)-1-methylspiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6765812
• LogD (pH = 7.4): 2.4150555
• Log P: 2.9877243
• 摩尔折射率: 99.5934 cm^3
• 极化性: 38.081703 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.4
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3