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

• ChemBase编号: 335384
• 分子式: C24H31F3N2O3
• 平均质量: 452.5097496
• 单一同位素质量: 452.22867752
• SMILES: C(=O)(c1c(C(F)(F)F)cccc1)N1CCC2(OC(CNC(=O)C3CCCCC3)CC2)CC1
• Canonical SMILES: O=C(C1CCCCC1)NCC1CCC2(O1)CCN(CC2)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H31F3N2O3/c25-24(26,27)20-9-5-4-8-19(20)22(31)29-14-12-23(13-15-29)11-10-18(32-23)16-28-21(30)17-6-2-1-3-7-17/h4-5,8-9,17-18H,1-3,6-7,10-16H2,(H,28,30)
• InChIKey: CTNICSFFXLOIID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.419933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6349707
• LogD (pH = 7.4): 3.6349711
• Log P: 3.6349711
• 摩尔折射率: 115.0756 cm^3
• 极化性: 43.42652 Å^3
• 极化表面积: 58.64 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: 3.25
• LOG S: -6.88
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4