2-(2-chloro-6-fluorophenyl)-N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase编号: 319904
• 分子式: C23H25ClFN3O3
• 平均质量: 445.9143032
• 单一同位素质量: 445.15684758
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)Cc3c(F)cccc3Cl)CC2)CC1)c1ccncc1
• Canonical SMILES: O=C(Cc1c(F)cccc1Cl)NCC1CCC2(O1)CCN(CC2)C(=O)c1ccncc1
• InChI: InChI=1S/C23H25ClFN3O3/c24-19-2-1-3-20(25)18(19)14-21(29)27-15-17-4-7-23(31-17)8-12-28(13-9-23)22(30)16-5-10-26-11-6-16/h1-3,5-6,10-11,17H,4,7-9,12-15H2,(H,27,29)
• InChIKey: YFSFMZAAYKCYPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluorophenyl)-N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC传统名: 2-(2-chloro-6-fluorophenyl)-N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• 别名: 2-(2-chloro-6-fluorophenyl)-N-[(8-isonicotinoyl-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.297841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0041645
• LogD (pH = 7.4): 2.0069976
• Log P: 2.0070343
• 摩尔折射率: 115.4859 cm^3
• 极化性: 44.168484 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 3.96
• LOG S: -6.19
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5