N-(3,3-diphenylpropyl)-6-[2-(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 490876
• 分子式: C28H33N5O2
• 平均质量: 471.59392
• 单一同位素质量: 471.26342532
• SMILES: C12(C(C1)C(=O)NCCC(c1ccccc1)c1ccccc1)CCN(C(=O)Cc1nc(n[nH]1)C)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)Cc1[nH]nc(n1)C)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H33N5O2/c1-20-30-25(32-31-20)18-26(34)33-16-13-28(14-17-33)19-24(28)27(35)29-15-12-23(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,23-24H,12-19H2,1H3,(H,29,35)(H,30,31,32)
• InChIKey: CUZWMJCGWNQDRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,3-diphenylpropyl)-6-[2-(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,3-diphenylpropyl)-6-[2-(5-methyl-2H-1,2,4-triazol-3-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,3-diphenylpropyl)-6-[(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.851484
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4548335
• LogD (pH = 7.4): 3.4404442
• Log P: 3.4551053
• 摩尔折射率: 136.8788 cm^3
• 极化性: 52.10065 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 1.42
• LOG S: -6.48
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 8