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

• ChemBase编号: 317776
• 分子式: C27H32N4O
• 平均质量: 428.56918
• 单一同位素质量: 428.25761166
• SMILES: C12(C(C1)C(=O)NCCCc1ccccc1)CCN(Cc1cn(nc1)c1ccccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cnn(c1)c1ccccc1)NCCCc1ccccc1
• InChI: InChI=1S/C27H32N4O/c32-26(28-15-7-10-22-8-3-1-4-9-22)25-18-27(25)13-16-30(17-14-27)20-23-19-29-31(21-23)24-11-5-2-6-12-24/h1-6,8-9,11-12,19,21,25H,7,10,13-18,20H2,(H,28,32)
• InChIKey: IZEHCWADTZSELS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.696178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4896729
• LogD (pH = 7.4): 3.262702
• Log P: 4.0713487
• 摩尔折射率: 129.2533 cm^3
• 极化性: 50.413635 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -5.74
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8