6-(2-cyclohexylacetyl)-N-[4-(methylsulfanyl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 332031
• 分子式: C23H32N2O2S
• 平均质量: 400.57738
• 单一同位素质量: 400.21844927
• SMILES: C12(C(C1)C(=O)Nc1ccc(SC)cc1)CCN(C(=O)CC1CCCCC1)CC2
• Canonical SMILES: CSc1ccc(cc1)NC(=O)C1CC21CCN(CC2)C(=O)CC1CCCCC1
• InChI: InChI=1S/C23H32N2O2S/c1-28-19-9-7-18(8-10-19)24-22(27)20-16-23(20)11-13-25(14-12-23)21(26)15-17-5-3-2-4-6-17/h7-10,17,20H,2-6,11-16H2,1H3,(H,24,27)
• InChIKey: AZDAKDGHTSLGGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-cyclohexylacetyl)-N-[4-(methylsulfanyl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(2-cyclohexylacetyl)-N-[4-(methylsulfanyl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(cyclohexylacetyl)-N-[4-(methylthio)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.039376
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9781368
• LogD (pH = 7.4): 3.9781375
• Log P: 3.9781375
• 摩尔折射率: 116.6762 cm^3
• 极化性: 44.894733 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.34
• LOG S: -6.3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4