N-(3-fluorophenyl)-6-[3-(1H-indol-3-yl)propanoyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 685705
• 分子式: C25H26FN3O2
• 平均质量: 419.4912432
• 单一同位素质量: 419.20090531
• SMILES: C12(C(C1)C(=O)Nc1cc(F)ccc1)CCN(C(=O)CCc1c[nH]c3c1cccc3)CC2
• Canonical SMILES: Fc1cccc(c1)NC(=O)C1CC21CCN(CC2)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H26FN3O2/c26-18-4-3-5-19(14-18)28-24(31)21-15-25(21)10-12-29(13-11-25)23(30)9-8-17-16-27-22-7-2-1-6-20(17)22/h1-7,14,16,21,27H,8-13,15H2,(H,28,31)
• InChIKey: LBQOVRNOLDVZGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluorophenyl)-6-[3-(1H-indol-3-yl)propanoyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3-fluorophenyl)-6-[3-(1H-indol-3-yl)propanoyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3-fluorophenyl)-6-[3-(1H-indol-3-yl)propanoyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.475421
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.568189
• LogD (pH = 7.4): 3.5681887
• Log P: 3.5681891
• 摩尔折射率: 118.7658 cm^3
• 极化性: 45.97506 Å^3
• 极化表面积: 65.2 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: 2
• Log P: 2.62
• LOG S: -6.34
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5