N-(2-methoxyphenyl)-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 739021
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: C12(C(C1)C(=O)Nc1c(OC)cccc1)CCN(Cc1c(n[nH]c1)c1ccccc1)CC2
• Canonical SMILES: COc1ccccc1NC(=O)C1CC21CCN(CC2)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C25H28N4O2/c1-31-22-10-6-5-9-21(22)27-24(30)20-15-25(20)11-13-29(14-12-25)17-19-16-26-28-23(19)18-7-3-2-4-8-18/h2-10,16,20H,11-15,17H2,1H3,(H,26,28)(H,27,30)
• InChIKey: XEVTZVXQKAHBJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyphenyl)-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(2-methoxyphenyl)-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(2-methoxyphenyl)-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.361448
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6546656
• LogD (pH = 7.4): 2.339107
• Log P: 3.724984
• 摩尔折射率: 123.3962 cm^3
• 极化性: 48.05696 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.29
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5