3-(methylsulfanyl)-N-{[8-(thiophene-2-sulfonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}propanamide

• ChemBase编号: 321236
• 分子式: C17H26N2O4S3
• 平均质量: 418.59434
• 单一同位素质量: 418.10547032
• SMILES: S(=O)(=O)(c1sccc1)N1CCC2(OC(CNC(=O)CCSC)CC2)CC1
• Canonical SMILES: CSCCC(=O)NCC1CCC2(O1)CCN(CC2)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C17H26N2O4S3/c1-24-12-5-15(20)18-13-14-4-6-17(23-14)7-9-19(10-8-17)26(21,22)16-3-2-11-25-16/h2-3,11,14H,4-10,12-13H2,1H3,(H,18,20)
• InChIKey: JTTPDEXDQMVFDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methylsulfanyl)-N-{[8-(thiophene-2-sulfonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}propanamide
• IUPAC传统名: 3-(methylsulfanyl)-N-{[8-(thiophene-2-sulfonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}propanamide
• 别名: 3-(methylthio)-N-{[8-(2-thienylsulfonyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.927327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.403592
• LogD (pH = 7.4): 1.4035921
• Log P: 1.4035921
• 摩尔折射率: 104.3261 cm^3
• 极化性: 41.817253 Å^3
• 极化表面积: 75.71 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: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -5.03
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5