N-(3,3-diphenylpropyl)-6-(1H-pyrazole-4-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 350515
• 分子式: C27H30N4O2
• 平均质量: 442.5527
• 单一同位素质量: 442.23687622
• SMILES: C12(C(C1)C(=O)NCCC(c1ccccc1)c1ccccc1)CCN(C(=O)c1c[nH]nc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1c[nH]nc1)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H30N4O2/c32-25(24-17-27(24)12-15-31(16-13-27)26(33)22-18-29-30-19-22)28-14-11-23(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,18-19,23-24H,11-17H2,(H,28,32)(H,29,30)
• InChIKey: FDWHKKNVCBKWMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,3-diphenylpropyl)-6-(1H-pyrazole-4-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,3-diphenylpropyl)-6-(1H-pyrazole-4-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,3-diphenylpropyl)-6-(1H-pyrazol-4-ylcarbonyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.973254
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0670989
• LogD (pH = 7.4): 3.0659823
• Log P: 3.0671327
• 摩尔折射率: 129.5517 cm^3
• 极化性: 49.16973 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.36
• LOG S: -6.58
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7