N-(3,5-dimethylphenyl)-6-(3-methylbut-2-enoyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 317047
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: C12(C(C1)C(=O)Nc1cc(cc(c1)C)C)CCN(C(=O)C=C(C)C)CC2
• Canonical SMILES: CC(=CC(=O)N1CCC2(CC1)CC2C(=O)Nc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C21H28N2O2/c1-14(2)9-19(24)23-7-5-21(6-8-23)13-18(21)20(25)22-17-11-15(3)10-16(4)12-17/h9-12,18H,5-8,13H2,1-4H3,(H,22,25)
• InChIKey: BOAKALIQNTUPEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-6-(3-methylbut-2-enoyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-6-(3-methylbut-2-enoyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,5-dimethylphenyl)-6-(3-methyl-2-butenoyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.041357
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4609478
• LogD (pH = 7.4): 3.4609487
• Log P: 3.4609487
• 摩尔折射率: 102.8256 cm^3
• 极化性: 38.503998 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.4
• LOG S: -6.23
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3