6-[(2,4-dimethylphenyl)methyl]-N-(2-phenylethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 329217
• 分子式: C25H32N2O
• 平均质量: 376.53438
• 单一同位素质量: 376.25146365
• SMILES: C12(C(C1)C(=O)NCCc1ccccc1)CCN(Cc1c(cc(cc1)C)C)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc(cc1C)C)NCCc1ccccc1
• InChI: InChI=1S/C25H32N2O/c1-19-8-9-22(20(2)16-19)18-27-14-11-25(12-15-27)17-23(25)24(28)26-13-10-21-6-4-3-5-7-21/h3-9,16,23H,10-15,17-18H2,1-2H3,(H,26,28)
• InChIKey: HOFMEKWWJRZQLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2,4-dimethylphenyl)methyl]-N-(2-phenylethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(2,4-dimethylphenyl)methyl]-N-(2-phenylethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(2,4-dimethylbenzyl)-N-(2-phenylethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.852484
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3050238
• LogD (pH = 7.4): 2.830818
• Log P: 4.567804
• 摩尔折射率: 116.373 cm^3
• 极化性: 45.02912 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 4.12
• LOG S: -4.94
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6