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

• ChemBase编号: 350104
• 分子式: C23H30F2N2O3
• 平均质量: 420.4927064
• 单一同位素质量: 420.22244927
• SMILES: c1(C(=O)N2CCC3(OC(CNC(=O)C4CCCCC4)CC3)CC2)c(c(F)ccc1)F
• Canonical SMILES: O=C(C1CCCCC1)NCC1CCC2(O1)CCN(CC2)C(=O)c1cccc(c1F)F
• InChI: InChI=1S/C23H30F2N2O3/c24-19-8-4-7-18(20(19)25)22(29)27-13-11-23(12-14-27)10-9-17(30-23)15-26-21(28)16-5-2-1-3-6-16/h4,7-8,16-17H,1-3,5-6,9-15H2,(H,26,28)
• InChIKey: BEUQGRVNGJZYNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.322295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0425262
• LogD (pH = 7.4): 3.0425265
• Log P: 3.0425265
• 摩尔折射率: 109.5347 cm^3
• 极化性: 41.753372 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: -6.51
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4