6-(furan-3-carbonyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 462085
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCCC1)CCN(C(=O)c1cocc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1cocc1)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C25H30N2O3/c28-22(26-18-25(9-4-5-10-25)20-6-2-1-3-7-20)21-16-24(21)11-13-27(14-12-24)23(29)19-8-15-30-17-19/h1-3,6-8,15,17,21H,4-5,9-14,16,18H2,(H,26,28)
• InChIKey: HUVQNHJXLLBQPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(furan-3-carbonyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(furan-3-carbonyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(3-furoyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.314387
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2061868
• LogD (pH = 7.4): 3.2061875
• Log P: 3.2061875
• 摩尔折射率: 115.4026 cm^3
• 极化性: 44.426804 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -5.27
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5