6-(cyclohex-1-ene-1-carbonyl)-N-(3-fluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 344249
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: C12(C(C1)C(=O)Nc1cc(F)ccc1)CCN(C(=O)C1=CCCCC1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)C1=CCCCC1)Nc1cccc(c1)F
• InChI: InChI=1S/C21H25FN2O2/c22-16-7-4-8-17(13-16)23-19(25)18-14-21(18)9-11-24(12-10-21)20(26)15-5-2-1-3-6-15/h4-5,7-8,13,18H,1-3,6,9-12,14H2,(H,23,25)
• InChIKey: MJVVHPUGZHCCAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclohex-1-ene-1-carbonyl)-N-(3-fluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(cyclohex-1-ene-1-carbonyl)-N-(3-fluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(1-cyclohexen-1-ylcarbonyl)-N-(3-fluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.476309
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1544063
• LogD (pH = 7.4): 3.1544082
• Log P: 3.1544085
• 摩尔折射率: 100.4345 cm^3
• 极化性: 37.59587 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.38
• LOG S: -5.89
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3