6-(2,3-dihydro-1-benzofuran-2-carbonyl)-N-[4-(methylsulfanyl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 331443
• 分子式: C24H26N2O3S
• 平均质量: 422.53984
• 单一同位素质量: 422.1664137
• SMILES: C12(C(C1)C(=O)Nc1ccc(SC)cc1)CCN(C(=O)C1Oc3c(C1)cccc3)CC2
• Canonical SMILES: CSc1ccc(cc1)NC(=O)C1CC21CCN(CC2)C(=O)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C24H26N2O3S/c1-30-18-8-6-17(7-9-18)25-22(27)19-15-24(19)10-12-26(13-11-24)23(28)21-14-16-4-2-3-5-20(16)29-21/h2-9,19,21H,10-15H2,1H3,(H,25,27)
• InChIKey: IMQMOJQGWUYOAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,3-dihydro-1-benzofuran-2-carbonyl)-N-[4-(methylsulfanyl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(2,3-dihydro-1-benzofuran-2-carbonyl)-N-[4-(methylsulfanyl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-N-[4-(methylthio)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.029871
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4447823
• LogD (pH = 7.4): 3.444782
• Log P: 3.4447823
• 摩尔折射率: 119.9159 cm^3
• 极化性: 45.95569 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -5.51
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3