2-[1-(hydroxymethyl)-9-[2-(methylsulfanyl)acetyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetamide

• ChemBase编号: 508772
• 分子式: C15H27N3O3S
• 平均质量: 329.45818
• 单一同位素质量: 329.17731274
• SMILES: N1(C(=O)CSC)CCC2(C(CN(CC(=O)N)CC2)CO)CC1
• Canonical SMILES: CSCC(=O)N1CCC2(CC1)CCN(CC2CO)CC(=O)N
• InChI: InChI=1S/C15H27N3O3S/c1-22-11-14(21)18-6-3-15(4-7-18)2-5-17(9-13(16)20)8-12(15)10-19/h12,19H,2-11H2,1H3,(H2,16,20)
• InChIKey: CTBMTYLOVDBTDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(hydroxymethyl)-9-[2-(methylsulfanyl)acetyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetamide
• IUPAC传统名: 2-[1-(hydroxymethyl)-9-[2-(methylsulfanyl)acetyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetamide
• 别名: 2-{1-(hydroxymethyl)-9-[(methylthio)acetyl]-3,9-diazaspiro[5.5]undec-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.356295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9022298
• LogD (pH = 7.4): -2.1769495
• Log P: -1.6479338
• 摩尔折射率: 88.6384 cm^3
• 极化性: 34.559692 Å^3
• 极化表面积: 86.87 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: 4
• 质子供体: 2
• Log P: -1.13
• LOG S: -1.95
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 5