9-ethyl-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: 380666
• 分子式: C17H29N5O2S
• 平均质量: 367.50946
• 单一同位素质量: 367.20419619
• SMILES: n1c(onc1CSC)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CSCc1noc(n1)CN1CCN(C2(C1)CCC(=O)N(CC2)CC)C
• InChI: InChI=1S/C17H29N5O2S/c1-4-22-8-7-17(6-5-16(22)23)13-21(10-9-20(17)2)11-15-18-14(12-25-3)19-24-15/h4-13H2,1-3H3
• InChIKey: XOLUUYPYUWHOGU-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.143233
• LogD (pH = 7.4): -0.3514731
• Log P: 0.5667711
• 摩尔折射率: 102.0579 cm^3
• 极化性: 38.9467 Å^3
• 极化表面积: 65.71 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: 6
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.7
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5