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

• ChemBase编号: 357255
• 分子式: C23H30F2N2O3
• 平均质量: 420.4927064
• 单一同位素质量: 420.22244927
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)C3CCCCC3)CC2)CC1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(c1ccc(c(c1)F)F)N1CCC2(CC1)CCC(O2)CNC(=O)C1CCCCC1
• InChI: InChI=1S/C23H30F2N2O3/c24-19-7-6-17(14-20(19)25)22(29)27-12-10-23(11-13-27)9-8-18(30-23)15-26-21(28)16-4-2-1-3-5-16/h6-7,14,16,18H,1-5,8-13,15H2,(H,26,28)
• InChIKey: CMJGNFLMWZJDEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417303
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.042526
• LogD (pH = 7.4): 3.0425265
• Log P: 3.0425265
• 摩尔折射率: 109.5347 cm^3
• 极化性: 41.75124 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -6.62
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4