N-[2-(cyclohex-1-en-1-yl)ethyl]-6-(4-fluorobenzoyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 515366
• 分子式: C23H29FN2O2
• 平均质量: 384.4869632
• 单一同位素质量: 384.2213064
• SMILES: C12(C(C1)C(=O)NCCC1=CCCCC1)CCN(C(=O)c1ccc(cc1)F)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(cc1)F)NCCC1=CCCCC1
• InChI: InChI=1S/C23H29FN2O2/c24-19-8-6-18(7-9-19)22(28)26-14-11-23(12-15-26)16-20(23)21(27)25-13-10-17-4-2-1-3-5-17/h4,6-9,20H,1-3,5,10-16H2,(H,25,27)
• InChIKey: GDMJHXUYKKAMAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-(4-fluorobenzoyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-(4-fluorobenzoyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-6-(4-fluorobenzoyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.548329
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1024427
• LogD (pH = 7.4): 3.1024432
• Log P: 3.1024432
• 摩尔折射率: 108.7415 cm^3
• 极化性: 41.066982 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.62
• LOG S: -5.98
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5