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

• ChemBase编号: 792729
• 分子式: C19H23ClN2O4
• 平均质量: 378.84992
• 单一同位素质量: 378.13463491
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)C)C(C(=O)O)CC2(C1)CCN(C(=O)C)CC2
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)N1CC2(CC1C(=O)O)CCN(CC2)C(=O)C
• InChI: InChI=1S/C19H23ClN2O4/c1-12-9-14(20)3-4-15(12)17(24)22-11-19(10-16(22)18(25)26)5-7-21(8-6-19)13(2)23/h3-4,9,16H,5-8,10-11H2,1-2H3,(H,25,26)
• InChIKey: RDOMLEJZBFXCFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.800697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0041212253
• LogD (pH = 7.4): -1.5646548
• Log P: 1.6974131
• 摩尔折射率: 97.8125 cm^3
• 极化性: 37.406803 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.76
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2