5-({2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-2,2-dimethylthiomorpholin-3-one

• ChemBase编号: 554069
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: N1C(C(=O)N2CCC3(c4c(CC3)cccc4)CC2)CSC(C1=O)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)N1CCC2(CC1)CCc1c2cccc1
• InChI: InChI=1S/C20H26N2O2S/c1-19(2)18(24)21-16(13-25-19)17(23)22-11-9-20(10-12-22)8-7-14-5-3-4-6-15(14)20/h3-6,16H,7-13H2,1-2H3,(H,21,24)
• InChIKey: XJCOZLAMCKYEIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-2,2-dimethylthiomorpholin-3-one
• IUPAC传统名: 5-({2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-2,2-dimethylthiomorpholin-3-one
• 别名: 5-(2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-ylcarbonyl)-2,2-dimethylthiomorpholin-3-one

理论计算性质

JChem

• Acid pKa: 11.301275
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3285625
• LogD (pH = 7.4): 2.3285148
• Log P: 2.328563
• 摩尔折射率: 101.2294 cm^3
• 极化性: 39.32788 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.96
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 1