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

• ChemBase编号: 313727
• 分子式: C26H33FN2O3
• 平均质量: 440.5502232
• 单一同位素质量: 440.24752115
• SMILES: C(=O)(NCC1OC2(CCN(Cc3c(F)cccc3)CC2)CC1)c1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1F)C
• InChI: InChI=1S/C26H33FN2O3/c1-19(2)31-22-9-7-20(8-10-22)25(30)28-17-23-11-12-26(32-23)13-15-29(16-14-26)18-21-5-3-4-6-24(21)27/h3-10,19,23H,11-18H2,1-2H3,(H,28,30)
• InChIKey: KQGBKMLTQNNQAW-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-(propan-2-yloxy)benzamide
• IUPAC传统名: N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-4-isopropoxybenzamide
• 别名: N-{[8-(2-fluorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-4-isopropoxybenzamide

理论计算性质

JChem

• Acid pKa: 15.029869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0681189
• LogD (pH = 7.4): 2.8274546
• Log P: 3.899613
• 摩尔折射率: 124.0881 cm^3
• 极化性: 47.781868 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.76
• LOG S: -6.41
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6