1'-(4-ethyl-5-methylthiophene-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 714830
• 分子式: C21H25NO2S
• 平均质量: 355.4937
• 单一同位素质量: 355.16060005
• SMILES: c1(C(=O)N2CCC3(c4c(CC3O)cccc4)CC2)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C21H25NO2S/c1-3-16-14(2)25-13-17(16)20(24)22-10-8-21(9-11-22)18-7-5-4-6-15(18)12-19(21)23/h4-7,13,19,23H,3,8-12H2,1-2H3
• InChIKey: CYFICBPISCGVPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(4-ethyl-5-methylthiophene-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-(4-ethyl-5-methylthiophene-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.484296
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0456514
• LogD (pH = 7.4): 4.045652
• Log P: 4.045652
• 摩尔折射率: 102.7493 cm^3
• 极化性: 38.74759 Å^3
• 极化表面积: 40.54 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: 1
• Log P: 3.9
• LOG S: -5.12
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2