1-methyl-N-[2-(methylsulfanyl)phenyl]-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

• ChemBase编号: 391098
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: C(=O)(N1CC2(N(CC1)C)CCC(=O)NCC2)Nc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C18H26N4O2S/c1-21-11-12-22(13-18(21)8-7-16(23)19-10-9-18)17(24)20-14-5-3-4-6-15(14)25-2/h3-6H,7-13H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: NIGLBCJTRWJLNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(methylsulfanyl)phenyl]-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(methylsulfanyl)phenyl]-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• 别名: 1-methyl-N-[2-(methylthio)phenyl]-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.438815
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3213041
• LogD (pH = 7.4): 0.435798
• Log P: 1.0924608
• 摩尔折射率: 102.9142 cm^3
• 极化性: 39.088272 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.16
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2