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

• ChemBase编号: 718202
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)C)Nc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)NC(=O)N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C19H28N4O2S/c1-21-11-10-19(9-8-17(21)24)14-23(13-12-22(19)2)18(25)20-15-4-6-16(26-3)7-5-15/h4-7H,8-14H2,1-3H3,(H,20,25)
• InChIKey: GYMVQSUCACXSOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.449544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.94775724
• LogD (pH = 7.4): 0.7798946
• Log P: 1.3161368
• 摩尔折射率: 107.8109 cm^3
• 极化性: 40.922825 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 1.54
• LOG S: -3.26
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2