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

• ChemBase编号: 339907
• 分子式: C23H21FN2O2
• 平均质量: 376.4234432
• 单一同位素质量: 376.15870614
• SMILES: C12(C(C1)C(=O)Nc1cc(F)ccc1)CCN(C(=O)C#Cc1ccccc1)CC2
• Canonical SMILES: Fc1cccc(c1)NC(=O)C1CC21CCN(CC2)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C23H21FN2O2/c24-18-7-4-8-19(15-18)25-22(28)20-16-23(20)11-13-26(14-12-23)21(27)10-9-17-5-2-1-3-6-17/h1-8,15,20H,11-14,16H2,(H,25,28)
• InChIKey: QAHMCXKEKRLMSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluorophenyl)-6-(3-phenylprop-2-ynoyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3-fluorophenyl)-6-(3-phenylprop-2-ynoyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3-fluorophenyl)-6-(3-phenyl-2-propynoyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.476309
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5660682
• LogD (pH = 7.4): 3.5660677
• Log P: 3.5660682
• 摩尔折射率: 104.161 cm^3
• 极化性: 39.677803 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: 2.99
• LOG S: -6.85
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4