2-acetyl-8-[2-(4-fluoro-3-methylphenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 384558
• 分子式: C20H25FN2O4
• 平均质量: 376.4219032
• 单一同位素质量: 376.17983551
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)Cc1cc(c(cc1)F)C)CC2)C(=O)C
• Canonical SMILES: O=C(N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C20H25FN2O4/c1-13-9-15(3-4-16(13)21)10-18(25)22-7-5-20(6-8-22)11-17(19(26)27)23(12-20)14(2)24/h3-4,9,17H,5-8,10-12H2,1-2H3,(H,26,27)
• InChIKey: LKAVDDKCDNUMTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-[2-(4-fluoro-3-methylphenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-[2-(4-fluoro-3-methylphenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-[(4-fluoro-3-methylphenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8518724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43588263
• LogD (pH = 7.4): -2.0215569
• Log P: 1.2162358
• 摩尔折射率: 97.2755 cm^3
• 极化性: 37.25633 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.99
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3