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

• ChemBase编号: 646599
• 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)c1cc(c(cc1)C)C)CC2)C(=O)C
• Canonical SMILES: O=C(c1ccc(c(c1)C)C)N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C20H26N2O4/c1-13-4-5-16(10-14(13)2)18(24)21-8-6-20(7-9-21)11-17(19(25)26)22(12-20)15(3)23/h4-5,10,17H,6-9,11-12H2,1-3H3,(H,25,26)
• InChIKey: OEENXIOVZAFTIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6443987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24573915
• LogD (pH = 7.4): -1.7202436
• Log P: 1.6067898
• 摩尔折射率: 98.0489 cm^3
• 极化性: 37.244335 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: 0.62
• LOG S: -2.34
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2