1'-[(5-fluoro-2-methoxyphenyl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 365194
• 分子式: C20H21FN2O2
• 平均质量: 340.3913432
• 单一同位素质量: 340.15870614
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(Cc1c(ccc(c1)F)OC)CC2
• Canonical SMILES: COc1ccc(cc1CN1CCC2(CC1)C(=O)Nc1c2cccc1)F
• InChI: InChI=1S/C20H21FN2O2/c1-25-18-7-6-15(21)12-14(18)13-23-10-8-20(9-11-23)16-4-2-3-5-17(16)22-19(20)24/h2-7,12H,8-11,13H2,1H3,(H,22,24)
• InChIKey: XXGRRFGGPZITQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(5-fluoro-2-methoxyphenyl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[(5-fluoro-2-methoxyphenyl)methyl]-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-(5-fluoro-2-methoxybenzyl)spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.236368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7599545
• LogD (pH = 7.4): 2.5088046
• Log P: 3.1236582
• 摩尔折射率: 96.4775 cm^3
• 极化性: 36.243355 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: 2.96
• LOG S: -4.21
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3