2,3-difluoro-N-({8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzamide

• ChemBase编号: 331572
• 分子式: C23H25F3N2O2
• 平均质量: 418.4520096
• 单一同位素质量: 418.18681271
• SMILES: c1(C(=O)NCC2OC3(CCN(Cc4ccc(F)cc4)CC3)CC2)c(c(F)ccc1)F
• Canonical SMILES: Fc1ccc(cc1)CN1CCC2(CC1)CCC(O2)CNC(=O)c1cccc(c1F)F
• InChI: InChI=1S/C23H25F3N2O2/c24-17-6-4-16(5-7-17)15-28-12-10-23(11-13-28)9-8-18(30-23)14-27-22(29)19-2-1-3-20(25)21(19)26/h1-7,18H,8-15H2,(H,27,29)
• InChIKey: ORTSCYPRVAFWPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-difluoro-N-({8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzamide
• IUPAC传统名: 2,3-difluoro-N-({8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzamide
• 别名: 2,3-difluoro-N-{[8-(4-fluorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.669678
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6755737
• LogD (pH = 7.4): 2.4228055
• Log P: 3.569305
• 摩尔折射率: 108.8903 cm^3
• 极化性: 40.990635 Å^3
• 极化表面积: 41.57 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: 3.02
• LOG S: -6.27
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5