N-{[8-(2-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide

• ChemBase编号: 353566
• 分子式: C23H31FN2O3
• 平均质量: 402.5022432
• 单一同位素质量: 402.23187108
• SMILES: C(=O)(c1c(F)cccc1)N1CCC2(OC(CNC(=O)C3CCCCC3)CC2)CC1
• Canonical SMILES: O=C(C1CCCCC1)NCC1CCC2(O1)CCN(CC2)C(=O)c1ccccc1F
• InChI: InChI=1S/C23H31FN2O3/c24-20-9-5-4-8-19(20)22(28)26-14-12-23(13-15-26)11-10-18(29-23)16-25-21(27)17-6-2-1-3-7-17/h4-5,8-9,17-18H,1-3,6-7,10-16H2,(H,25,27)
• InChIKey: CFFPIEXJFCQUIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(2-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide
• IUPAC传统名: N-{[8-(2-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide
• 别名: N-{[8-(2-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.373331
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8998241
• LogD (pH = 7.4): 2.8998246
• Log P: 2.8998246
• 摩尔折射率: 109.3183 cm^3
• 极化性: 42.028698 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -6.19
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4