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

• ChemBase编号: 583483
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(Cc2nc(no2)CSC)CC1
• Canonical SMILES: CSCc1noc(n1)CN1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C18H28N4O2S/c1-25-12-15-19-16(24-20-15)11-21-9-7-18(13-21)6-3-8-22(17(18)23)10-14-4-2-5-14/h14H,2-13H2,1H3
• InChIKey: VBKHYYZYVRCSRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-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): 0.1784639
• LogD (pH = 7.4): 1.8024662
• Log P: 2.134623
• 摩尔折射率: 100.8043 cm^3
• 极化性: 38.53292 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 2.36
• LOG S: -3.87
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6