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

• ChemBase编号: 736478
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)c1ccc(cc1)CC)CC2)C(=O)C
• Canonical SMILES: CCc1ccc(cc1)C(=O)N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C20H26N2O4/c1-3-15-4-6-16(7-5-15)18(24)21-10-8-20(9-11-21)12-17(19(25)26)22(13-20)14(2)23/h4-7,17H,3,8-13H2,1-2H3,(H,25,26)
• InChIKey: IZDZFTBMHAWJOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6241462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33413982
• LogD (pH = 7.4): -1.7965298
• Log P: 1.537937
• 摩尔折射率: 97.6087 cm^3
• 极化性: 37.31851 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: 0.69
• LOG S: -2.4
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3