N-(3,3-diphenylpropyl)-6-(pyrazine-2-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 759445
• 分子式: C28H30N4O2
• 平均质量: 454.5634
• 单一同位素质量: 454.23687622
• SMILES: C12(C(C1)C(=O)NCCC(c1ccccc1)c1ccccc1)CCN(C(=O)c1nccnc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1cnccn1)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H30N4O2/c33-26(31-14-11-23(21-7-3-1-4-8-21)22-9-5-2-6-10-22)24-19-28(24)12-17-32(18-13-28)27(34)25-20-29-15-16-30-25/h1-10,15-16,20,23-24H,11-14,17-19H2,(H,31,33)
• InChIKey: JEQJDDOKPSUMLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,3-diphenylpropyl)-6-(pyrazine-2-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,3-diphenylpropyl)-6-(pyrazine-2-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,3-diphenylpropyl)-6-(2-pyrazinylcarbonyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.40582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7134535
• LogD (pH = 7.4): 2.7134542
• Log P: 2.7134542
• 摩尔折射率: 131.1785 cm^3
• 极化性: 50.57165 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -5.96
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7