N-[4-(methylsulfanyl)phenyl]-6-(pyridine-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 700287
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: C12(C(C1)C(=O)Nc1ccc(SC)cc1)CCN(C(=O)c1cnccc1)CC2
• Canonical SMILES: CSc1ccc(cc1)NC(=O)C1CC21CCN(CC2)C(=O)c1cccnc1
• InChI: InChI=1S/C21H23N3O2S/c1-27-17-6-4-16(5-7-17)23-19(25)18-13-21(18)8-11-24(12-9-21)20(26)15-3-2-10-22-14-15/h2-7,10,14,18H,8-9,11-13H2,1H3,(H,23,25)
• InChIKey: DAFPEPTYMZUQRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(methylsulfanyl)phenyl]-6-(pyridine-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[4-(methylsulfanyl)phenyl]-6-(pyridine-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[4-(methylthio)phenyl]-6-(3-pyridinylcarbonyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.039376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3075898
• LogD (pH = 7.4): 2.312473
• Log P: 2.3125358
• 摩尔折射率: 109.4125 cm^3
• 极化性: 41.21313 Å^3
• 极化表面积: 62.3 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: 1.41
• LOG S: -5.35
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3