6-[2-(2-methylphenyl)acetyl]-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 327851
• 分子式: C26H32N2O2
• 平均质量: 404.54448
• 单一同位素质量: 404.24637827
• SMILES: C12(C(C1)C(=O)NCCCc1ccccc1)CCN(C(=O)Cc1c(C)cccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CC2C(=O)NCCCc1ccccc1)Cc1ccccc1C
• InChI: InChI=1S/C26H32N2O2/c1-20-8-5-6-12-22(20)18-24(29)28-16-13-26(14-17-28)19-23(26)25(30)27-15-7-11-21-9-3-2-4-10-21/h2-6,8-10,12,23H,7,11,13-19H2,1H3,(H,27,30)
• InChIKey: WENGYLYZRZYNNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(2-methylphenyl)acetyl]-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[2-(2-methylphenyl)acetyl]-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(2-methylphenyl)acetyl]-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.784958
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.835712
• LogD (pH = 7.4): 3.8357124
• Log P: 3.8357124
• 摩尔折射率: 120.3133 cm^3
• 极化性: 46.59698 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.58
• LOG S: -5.91
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7