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

• ChemBase编号: 355995
• 分子式: C19H22ClFN2O4
• 平均质量: 396.8403832
• 单一同位素质量: 396.12521309
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)Cc1c(cc(cc1)F)Cl)CC2)C(=O)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)CC(=O)N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C19H22ClFN2O4/c1-12(24)23-11-19(10-16(23)18(26)27)4-6-22(7-5-19)17(25)8-13-2-3-14(21)9-15(13)20/h2-3,9,16H,4-8,10-11H2,1H3,(H,26,27)
• InChIKey: SHTDBRQXTYTTGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8090675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38658428
• LogD (pH = 7.4): -1.9513383
• Log P: 1.306859
• 摩尔折射率: 97.0391 cm^3
• 极化性: 37.445194 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: 0.91
• LOG S: -2.87
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3