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

• ChemBase编号: 748545
• 分子式: C16H21NO2S
• 平均质量: 291.40844
• 单一同位素质量: 291.12929992
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)CSC)CC2
• Canonical SMILES: CSCC(=O)N1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C16H21NO2S/c1-20-11-15(19)17-8-6-16(7-9-17)13-5-3-2-4-12(13)10-14(16)18/h2-5,14,18H,6-11H2,1H3
• InChIKey: PPYYBMOHZBFHGZ-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-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-(methylsulfanyl)ethanone
• 别名: 1'-[(methylthio)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.484297
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4207592
• LogD (pH = 7.4): 1.4207591
• Log P: 1.4207592
• 摩尔折射率: 82.7547 cm^3
• 极化性: 32.094036 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: 2.27
• LOG S: -3.26
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2