1'-(2-propyl-1,3-thiazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 842253
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: c1(nc(sc1)CCC)C(=O)N1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C20H24N2O2S/c1-2-5-18-21-16(13-25-18)19(24)22-10-8-20(9-11-22)15-7-4-3-6-14(15)12-17(20)23/h3-4,6-7,13,17,23H,2,5,8-12H2,1H3
• InChIKey: OAOHOFIQDJVJMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(2-propyl-1,3-thiazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-(2-propyl-1,3-thiazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-[(2-propyl-1,3-thiazol-4-yl)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: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.974169
• LogD (pH = 7.4): 2.9741712
• Log P: 2.9741714
• 摩尔折射率: 99.45 cm^3
• 极化性: 37.966434 Å^3
• 极化表面积: 53.43 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: 2.28
• LOG S: -3.75
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3