2-(2-methoxyethyl)-9-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 567839
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: n1c(onc1CSC)CN1CCC2(CN(C(=O)CC2)CCOC)CC1
• Canonical SMILES: COCCN1CC2(CCN(CC2)Cc2onc(n2)CSC)CCC1=O
• InChI: InChI=1S/C17H28N4O3S/c1-23-10-9-21-13-17(4-3-16(21)22)5-7-20(8-6-17)11-15-18-14(12-25-2)19-24-15/h3-13H2,1-2H3
• InChIKey: VGJODDCNAPGFSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-9-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-9-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-9-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.53513217
• LogD (pH = 7.4): 0.7029139
• Log P: 0.8046364
• 摩尔折射率: 99.854 cm^3
• 极化性: 38.136677 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.63
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7