1-[1-(hydroxymethyl)-9-(2-phenylethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 342816
• 分子式: C21H32N2O2S
• 平均质量: 376.55598
• 单一同位素质量: 376.21844927
• SMILES: N1(C(=O)CSC)CC(C2(CC1)CCN(CC2)CCc1ccccc1)CO
• Canonical SMILES: CSCC(=O)N1CCC2(C(C1)CO)CCN(CC2)CCc1ccccc1
• InChI: InChI=1S/C21H32N2O2S/c1-26-17-20(25)23-14-10-21(19(15-23)16-24)8-12-22(13-9-21)11-7-18-5-3-2-4-6-18/h2-6,19,24H,7-17H2,1H3
• InChIKey: ZFKRXXBEKONQEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(hydroxymethyl)-9-(2-phenylethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[1-(hydroxymethyl)-9-(2-phenylethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(methylsulfanyl)ethanone
• 别名: [3-[(methylthio)acetyl]-9-(2-phenylethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.412909
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7186047
• LogD (pH = 7.4): -0.5311683
• Log P: 1.6941597
• 摩尔折射率: 110.0992 cm^3
• 极化性: 42.836838 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.76
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6