6-[(4-acetamidophenyl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 657782
• 分子式: C22H27N3O2S
• 平均质量: 397.53368
• 单一同位素质量: 397.18239812
• SMILES: C12(C(C1)C(=O)NCc1sccc1)CCN(Cc1ccc(NC(=O)C)cc1)CC2
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC2(CC1)CC2C(=O)NCc1cccs1
• InChI: InChI=1S/C22H27N3O2S/c1-16(26)24-18-6-4-17(5-7-18)15-25-10-8-22(9-11-25)13-20(22)21(27)23-14-19-3-2-12-28-19/h2-7,12,20H,8-11,13-15H2,1H3,(H,23,27)(H,24,26)
• InChIKey: LHCYNLUQHNFMHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-acetamidophenyl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(4-acetamidophenyl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[4-(acetylamino)benzyl]-N-(2-thienylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.315996
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.58679616
• LogD (pH = 7.4): 1.1324788
• Log P: 2.4028919
• 摩尔折射率: 113.2885 cm^3
• 极化性: 43.141872 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.88
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6