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

• ChemBase编号: 711951
• 分子式: C20H21FN2O2
• 平均质量: 340.3913432
• 单一同位素质量: 340.15870614
• SMILES: C12(C(=O)Nc3c1cccc3)CN(Cc1c(cc(cc1)OC)F)CCC2
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C20H21FN2O2/c1-25-15-8-7-14(17(21)11-15)12-23-10-4-9-20(13-23)16-5-2-3-6-18(16)22-19(20)24/h2-3,5-8,11H,4,9-10,12-13H2,1H3,(H,22,24)
• InChIKey: LCXPFQIJDBSIQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.179849
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.863121
• LogD (pH = 7.4): 2.620623
• Log P: 3.2795658
• 摩尔折射率: 96.3235 cm^3
• 极化性: 36.242992 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 3.46
• LOG S: -4.64
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3