6-acetyl-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 620071
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCCC1)CCN(C(=O)C)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)C)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C22H30N2O2/c1-17(25)24-13-11-21(12-14-24)15-19(21)20(26)23-16-22(9-5-6-10-22)18-7-3-2-4-8-18/h2-4,7-8,19H,5-6,9-16H2,1H3,(H,23,26)
• InChIKey: OKWAGPSZCMYNHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-acetyl-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-acetyl-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-acetyl-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.896091
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.211767
• LogD (pH = 7.4): 2.2117677
• Log P: 2.2117677
• 摩尔折射率: 102.2187 cm^3
• 极化性: 40.02202 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.7
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4