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

• ChemBase编号: 385701
• 分子式: C21H23FN2O
• 平均质量: 338.4185232
• 单一同位素质量: 338.17944159
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(Cc1cc(c(cc1)F)C)CC2
• Canonical SMILES: O=C1N(C)c2c(C31CCN(CC3)Cc1ccc(c(c1)C)F)cccc2
• InChI: InChI=1S/C21H23FN2O/c1-15-13-16(7-8-18(15)22)14-24-11-9-21(10-12-24)17-5-3-4-6-19(17)23(2)20(21)25/h3-8,13H,9-12,14H2,1-2H3
• InChIKey: SKUPSVKAJXKZNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.82404065
• LogD (pH = 7.4): 2.5828397
• Log P: 3.658817
• 摩尔折射率: 98.1714 cm^3
• 极化性: 37.32686 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.7
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2