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

• ChemBase编号: 321870
• 分子式: C25H26N2O2
• 平均质量: 386.48614
• 单一同位素质量: 386.19942808
• SMILES: C12(C(C1)C(=O)Nc1cc(cc(c1)C)C)CCN(C(=O)C#Cc1ccccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)C#Cc1ccccc1)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C25H26N2O2/c1-18-14-19(2)16-21(15-18)26-24(29)22-17-25(22)10-12-27(13-11-25)23(28)9-8-20-6-4-3-5-7-20/h3-7,14-16,22H,10-13,17H2,1-2H3,(H,26,29)
• InChIKey: OBNFAHZKOGTWNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-6-(3-phenylprop-2-ynoyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-6-(3-phenylprop-2-ynoyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,5-dimethylphenyl)-6-(3-phenyl-2-propynoyl)-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): 4.450209
• LogD (pH = 7.4): 4.4502087
• Log P: 4.450209
• 摩尔折射率: 114.027 cm^3
• 极化性: 43.553326 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.59
• LOG S: -7.63
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4