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

• ChemBase编号: 390749
• 分子式: C22H30ClFN2O3
• 平均质量: 424.9366032
• 单一同位素质量: 424.19289873
• SMILES: N1(C(=O)CC(C)C)CCC2(OC(CNC(=O)Cc3c(cc(cc3)F)Cl)CC2)CC1
• Canonical SMILES: CC(CC(=O)N1CCC2(CC1)CCC(O2)CNC(=O)Cc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C22H30ClFN2O3/c1-15(2)11-21(28)26-9-7-22(8-10-26)6-5-18(29-22)14-25-20(27)12-16-3-4-17(24)13-19(16)23/h3-4,13,15,18H,5-12,14H2,1-2H3,(H,25,27)
• InChIKey: VBNBGMRMXNAXSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.839278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8026557
• LogD (pH = 7.4): 2.802656
• Log P: 2.802656
• 摩尔折射率: 110.7488 cm^3
• 极化性: 43.035892 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.43
• LOG S: -6.27
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5