N-(3-fluorophenyl)-6-[2-(4-phenylphenyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 454590
• 分子式: C28H27FN2O2
• 平均质量: 442.5245832
• 单一同位素质量: 442.20565633
• SMILES: C12(C(C1)C(=O)Nc1cc(F)ccc1)CCN(C(=O)Cc1ccc(c3ccccc3)cc1)CC2
• Canonical SMILES: Fc1cccc(c1)NC(=O)C1CC21CCN(CC2)C(=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H27FN2O2/c29-23-7-4-8-24(18-23)30-27(33)25-19-28(25)13-15-31(16-14-28)26(32)17-20-9-11-22(12-10-20)21-5-2-1-3-6-21/h1-12,18,25H,13-17,19H2,(H,30,33)
• InChIKey: ZCJVJEHQJHJXSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluorophenyl)-6-[2-(4-phenylphenyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3-fluorophenyl)-6-[2-(4-phenylphenyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(4-biphenylylacetyl)-N-(3-fluorophenyl)-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): 4.672084
• LogD (pH = 7.4): 4.6720834
• Log P: 4.672084
• 摩尔折射率: 128.2145 cm^3
• 极化性: 49.88486 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.19
• LOG S: -7.27
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5