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

• ChemBase编号: 325534
• 分子式: C24H27F3N2O2
• 平均质量: 432.4785896
• 单一同位素质量: 432.20246277
• SMILES: C(c1c(CN2CCC3(OC(CNC(=O)c4ccccc4)CC3)CC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(c1ccccc1)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H27F3N2O2/c25-24(26,27)21-9-5-4-8-19(21)17-29-14-12-23(13-15-29)11-10-20(31-23)16-28-22(30)18-6-2-1-3-7-18/h1-9,20H,10-17H2,(H,28,30)
• InChIKey: FIRKHFSSIFRDAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.973201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2738434
• LogD (pH = 7.4): 3.0436335
• Log P: 4.0190477
• 摩尔折射率: 114.2148 cm^3
• 极化性: 42.908092 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.19
• LOG S: -6.47
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5