N-[4-(ethylsulfanyl)phenyl]-1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 702291
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C(=O)Nc1ccc(SCC)cc1)CC2)C)C
• Canonical SMILES: CCSc1ccc(cc1)NC(=O)N1CCC2(CC1)N(C)C(=O)N(C2=O)C
• InChI: InChI=1S/C18H24N4O3S/c1-4-26-14-7-5-13(6-8-14)19-16(24)22-11-9-18(10-12-22)15(23)20(2)17(25)21(18)3/h5-8H,4,9-12H2,1-3H3,(H,19,24)
• InChIKey: KUFFVOXIKSLYPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(ethylsulfanyl)phenyl]-1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: N-[4-(ethylsulfanyl)phenyl]-1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• 别名: N-[4-(ethylthio)phenyl]-1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 13.456649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2679254
• LogD (pH = 7.4): 1.267925
• Log P: 1.2679254
• 摩尔折射率: 103.2901 cm^3
• 极化性: 38.799473 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.82
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3