3-methyl-2-oxo-N-[2-(propylsulfanyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 480866
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)Nc1c(SCCC)cccc1)CC2)C
• Canonical SMILES: CCCSc1ccccc1NC(=O)N1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C18H25N3O3S/c1-3-12-25-15-7-5-4-6-14(15)19-16(22)21-10-8-18(9-11-21)13-20(2)17(23)24-18/h4-7H,3,8-13H2,1-2H3,(H,19,22)
• InChIKey: HETMLKWTIVHPKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-oxo-N-[2-(propylsulfanyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: 3-methyl-2-oxo-N-[2-(propylsulfanyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• 别名: 3-methyl-2-oxo-N-[2-(propylthio)phenyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.97

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.449355
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3537676
• LogD (pH = 7.4): 2.353764
• Log P: 2.3537676
• 摩尔折射率: 100.7383 cm^3
• 极化性: 38.26897 Å^3
• 极化表面积: 61.88 Å^2