3-chloro-N-({8-cyclopropanecarbonyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-4-fluorobenzamide

• ChemBase编号: 352595
• 分子式: C20H24ClFN2O3
• 平均质量: 394.8675632
• 单一同位素质量: 394.14594854
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)c3cc(c(cc3)F)Cl)CC2)CC1)C1CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(O2)CNC(=O)c1ccc(c(c1)Cl)F)C1CC1
• InChI: InChI=1S/C20H24ClFN2O3/c21-16-11-14(3-4-17(16)22)18(25)23-12-15-5-6-20(27-15)7-9-24(10-8-20)19(26)13-1-2-13/h3-4,11,13,15H,1-2,5-10,12H2,(H,23,25)
• InChIKey: DQEHIANLGYSORJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.377794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1701627
• LogD (pH = 7.4): 2.1701632
• Log P: 2.1701632
• 摩尔折射率: 100.3201 cm^3
• 极化性: 38.479576 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: 1.51
• LOG S: -5.95
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4