N-[(6-methylpyridin-2-yl)methyl]-6-(3-phenyl-1,2-oxazole-5-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 698854
• 分子式: C25H26N4O3
• 平均质量: 430.49894
• 单一同位素质量: 430.20049071
• SMILES: c1(cc(no1)c1ccccc1)C(=O)N1CCC2(C(C2)C(=O)NCc2nc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)CNC(=O)C1CC21CCN(CC2)C(=O)c1onc(c1)c1ccccc1
• InChI: InChI=1S/C25H26N4O3/c1-17-6-5-9-19(27-17)16-26-23(30)20-15-25(20)10-12-29(13-11-25)24(31)22-14-21(28-32-22)18-7-3-2-4-8-18/h2-9,14,20H,10-13,15-16H2,1H3,(H,26,30)
• InChIKey: IBPRTRIGQBDPDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methylpyridin-2-yl)methyl]-6-(3-phenyl-1,2-oxazole-5-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[(6-methylpyridin-2-yl)methyl]-6-(3-phenyl-1,2-oxazole-5-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[(6-methyl-2-pyridinyl)methyl]-6-[(3-phenyl-5-isoxazolyl)carbonyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.75108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8352836
• LogD (pH = 7.4): 1.9204824
• Log P: 1.9216876
• 摩尔折射率: 119.8608 cm^3
• 极化性: 46.887928 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -6.18
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5