1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 728723
• 分子式: C20H22N2O2S
• 平均质量: 354.46588
• 单一同位素质量: 354.14019895
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)CSc1ccncc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)C(O)Cc1c2cccc1)CSc1ccncc1
• InChI: InChI=1S/C20H22N2O2S/c23-18-13-15-3-1-2-4-17(15)20(18)7-11-22(12-8-20)19(24)14-25-16-5-9-21-10-6-16/h1-6,9-10,18,23H,7-8,11-14H2
• InChIKey: KVBVHGVSGRRPEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: 1'-[(4-pyridinylthio)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.484278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4790319
• LogD (pH = 7.4): 1.5794814
• Log P: 1.5809702
• 摩尔折射率: 100.523 cm^3
• 极化性: 38.93156 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: 2.32
• LOG S: -3.77
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3