6-[(3-chlorophenyl)methyl]-N-(3-fluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 365419
• 分子式: C21H22ClFN2O
• 平均质量: 372.8635832
• 单一同位素质量: 372.14046923
• SMILES: C12(C(C1)C(=O)Nc1cc(F)ccc1)CCN(Cc1cc(Cl)ccc1)CC2
• Canonical SMILES: Fc1cccc(c1)NC(=O)C1CC21CCN(CC2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H22ClFN2O/c22-16-4-1-3-15(11-16)14-25-9-7-21(8-10-25)13-19(21)20(26)24-18-6-2-5-17(23)12-18/h1-6,11-12,19H,7-10,13-14H2,(H,24,26)
• InChIKey: UWDDWBDYPHTKBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-chlorophenyl)methyl]-N-(3-fluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(3-chlorophenyl)methyl]-N-(3-fluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(3-chlorobenzyl)-N-(3-fluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.476311
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8053473
• LogD (pH = 7.4): 3.5716317
• Log P: 4.292142
• 摩尔折射率: 103.5026 cm^3
• 极化性: 39.278767 Å^3
• 极化表面积: 32.34 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: 4.43
• LOG S: -5.06
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4