N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-4-(trifluoromethyl)benzamide

• ChemBase编号: 330072
• 分子式: C24H26F4N2O2
• 平均质量: 450.4690528
• 单一同位素质量: 450.19304096
• SMILES: C(c1ccc(C(=O)NCC2OC3(CCN(Cc4c(F)cccc4)CC3)CC2)cc1)(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1F
• InChI: InChI=1S/C24H26F4N2O2/c25-21-4-2-1-3-18(21)16-30-13-11-23(12-14-30)10-9-20(32-23)15-29-22(31)17-5-7-19(8-6-17)24(26,27)28/h1-8,20H,9-16H2,(H,29,31)
• InChIKey: WOIRYUPGLJLPNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-4-(trifluoromethyl)benzamide
• 别名: N-{[8-(2-fluorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.71668
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3302559
• LogD (pH = 7.4): 3.0895913
• Log P: 4.1617494
• 摩尔折射率: 114.4312 cm^3
• 极化性: 42.66279 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: 3.71
• LOG S: -6.93
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5