2-(2-hydroxyethyl)-9-{[2-(methylsulfanyl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 584186
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(SC)cccc1)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2ccccc2SC)CCC1=O
• InChI: InChI=1S/C19H28N2O2S/c1-24-17-5-3-2-4-16(17)14-20-10-8-19(9-11-20)7-6-18(23)21(15-19)12-13-22/h2-5,22H,6-15H2,1H3
• InChIKey: ATZGAWIKCZHFEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-{[2-(methylsulfanyl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-{[2-(methylsulfanyl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-[2-(methylthio)benzyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4248676
• LogD (pH = 7.4): 0.20140311
• Log P: 1.7373011
• 摩尔折射率: 100.814 cm^3
• 极化性: 39.20529 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.29
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5