7-cyclohexyl-2-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 554050
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: C1(=O)C2(CN(Cc3nc(no3)CSC)CC2)CCCN1C1CCCCC1
• Canonical SMILES: CSCc1noc(n1)CN1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C19H30N4O2S/c1-26-13-16-20-17(25-21-16)12-22-11-9-19(14-22)8-5-10-23(18(19)24)15-6-3-2-4-7-15/h15H,2-14H2,1H3
• InChIKey: JNCPOHYSKMDQPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7222244
• LogD (pH = 7.4): 2.3366947
• Log P: 2.657426
• 摩尔折射率: 105.2755 cm^3
• 极化性: 40.369377 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.49
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5