N-(2-phenylethyl)-6-(thiophene-2-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 466709
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: C12(C(C1)C(=O)NCCc1ccccc1)CCN(C(=O)c1sccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1cccs1)NCCc1ccccc1
• InChI: InChI=1S/C21H24N2O2S/c24-19(22-11-8-16-5-2-1-3-6-16)17-15-21(17)9-12-23(13-10-21)20(25)18-7-4-14-26-18/h1-7,14,17H,8-13,15H2,(H,22,24)
• InChIKey: DCTAEPAGRKRWSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenylethyl)-6-(thiophene-2-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(2-phenylethyl)-6-(thiophene-2-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(2-phenylethyl)-6-(2-thienylcarbonyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.363841
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8104382
• LogD (pH = 7.4): 2.8104384
• Log P: 2.8104384
• 摩尔折射率: 103.5096 cm^3
• 极化性: 39.59197 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: 1.58
• LOG S: -5.25
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5