1-methyl-4-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 531136
• 分子式: C15H25N5O2S
• 平均质量: 339.4563
• 单一同位素质量: 339.17289607
• SMILES: n1c(onc1CSC)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: CSCc1noc(n1)CN1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C15H25N5O2S/c1-19-7-8-20(9-14-17-12(10-23-2)18-22-14)11-15(19)4-3-13(21)16-6-5-15/h3-11H2,1-2H3,(H,16,21)
• InChIKey: AZDIYRCKOAIHPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 13.857329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9245534
• LogD (pH = 7.4): -1.144642
• Log P: -0.018599872
• 摩尔折射率: 92.4126 cm^3
• 极化性: 35.276436 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.45
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4