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

• ChemBase编号: 690215
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(C(=O)N2CCC3(c4c(CC3O)cccc4)CC2)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C18H21N3O2S/c1-2-14-16(24-20-19-14)17(23)21-9-7-18(8-10-21)13-6-4-3-5-12(13)11-15(18)22/h3-6,15,22H,2,7-11H2,1H3
• InChIKey: OTYUEZZTZNMZLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.33
• 极化表面积: 66.32 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.484296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2144418
• LogD (pH = 7.4): 2.214442
• Log P: 2.214442
• 摩尔折射率: 94.2455 cm^3
• 极化性: 35.307217 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2