2-fluoro-N-({8-[2-(3-fluorophenyl)acetyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzamide

• ChemBase编号: 331594
• 分子式: C24H26F2N2O3
• 平均质量: 428.4716464
• 单一同位素质量: 428.19114914
• SMILES: N1(C(=O)Cc2cc(F)ccc2)CCC2(OC(CNC(=O)c3c(F)cccc3)CC2)CC1
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1CCC2(CC1)CCC(O2)CNC(=O)c1ccccc1F
• InChI: InChI=1S/C24H26F2N2O3/c25-18-5-3-4-17(14-18)15-22(29)28-12-10-24(11-13-28)9-8-19(31-24)16-27-23(30)20-6-1-2-7-21(20)26/h1-7,14,19H,8-13,15-16H2,(H,27,30)
• InChIKey: HSNVQYHMTOLRFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.230887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.763364
• LogD (pH = 7.4): 2.7633636
• Log P: 2.763364
• 摩尔折射率: 113.0544 cm^3
• 极化性: 42.836006 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.93
• LOG S: -6.74
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5