N-[(8-{[3-(trifluoromethyl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]benzamide

• ChemBase编号: 315836
• 分子式: C24H27F3N2O2
• 平均质量: 432.4785896
• 单一同位素质量: 432.20246277
• SMILES: C(c1cc(CN2CCC3(OC(CNC(=O)c4ccccc4)CC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1ccccc1)NCC1CCC2(O1)CCN(CC2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H27F3N2O2/c25-24(26,27)20-8-4-5-18(15-20)17-29-13-11-23(12-14-29)10-9-21(31-23)16-28-22(30)19-6-2-1-3-7-19/h1-8,15,21H,9-14,16-17H2,(H,28,30)
• InChIKey: WKOSZSPAHQXTJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{[3-(trifluoromethyl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]benzamide
• IUPAC传统名: N-[(8-{[3-(trifluoromethyl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]benzamide
• 别名: N-({8-[3-(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): 1.2798321
• LogD (pH = 7.4): 3.0501041
• Log P: 4.0190477
• 摩尔折射率: 114.2148 cm^3
• 极化性: 42.90808 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: -6.81
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5