(2R,6S)-4-(2-{1-cyclohexyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}ethyl)-2,6-dimethylmorpholine

• ChemBase编号: 664588
• 分子式: C19H34N4OS
• 平均质量: 366.56446
• 单一同位素质量: 366.24533273
• SMILES: n1(c(nc(n1)CCSC)CCN1C[C@H](O[C@H](C1)C)C)C1CCCCC1
• Canonical SMILES: CSCCc1nn(c(n1)CCN1C[C@H](C)O[C@@H](C1)C)C1CCCCC1
• InChI: InChI=1S/C19H34N4OS/c1-15-13-22(14-16(2)24-15)11-9-19-20-18(10-12-25-3)21-23(19)17-7-5-4-6-8-17/h15-17H,4-14H2,1-3H3/t15-,16+
• InChIKey: UBHLMQJEMQZEFC-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-(2-{1-cyclohexyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}ethyl)-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-(2-{2-cyclohexyl-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl}ethyl)-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-(2-{1-cyclohexyl-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}ethyl)-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2471135
• LogD (pH = 7.4): 3.5494578
• Log P: 3.6711662
• 摩尔折射率: 117.3365 cm^3
• 极化性: 41.141373 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.69
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7