6-[4-(4-methoxyphenyl)-4-oxobutanoyl]-N-[4-(methylsulfanyl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 461011
• 分子式: C26H30N2O4S
• 平均质量: 466.5924
• 单一同位素质量: 466.19262845
• SMILES: C12(C(C1)C(=O)Nc1ccc(SC)cc1)CCN(C(=O)CCC(=O)c1ccc(cc1)OC)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CCC2(CC1)CC2C(=O)Nc1ccc(cc1)SC
• InChI: InChI=1S/C26H30N2O4S/c1-32-20-7-3-18(4-8-20)23(29)11-12-24(30)28-15-13-26(14-16-28)17-22(26)25(31)27-19-5-9-21(33-2)10-6-19/h3-10,22H,11-17H2,1-2H3,(H,27,31)
• InChIKey: NYNWQAMMHFLABD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4-methoxyphenyl)-4-oxobutanoyl]-N-[4-(methylsulfanyl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[4-(4-methoxyphenyl)-4-oxobutanoyl]-N-[4-(methylsulfanyl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[4-(4-methoxyphenyl)-4-oxobutanoyl]-N-[4-(methylthio)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.006728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0974643
• LogD (pH = 7.4): 3.0974643
• Log P: 3.0974643
• 摩尔折射率: 132.0725 cm^3
• 极化性: 50.42424 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -5.63
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6