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

• ChemBase编号: 472496
• 分子式: C22H28N2O5
• 平均质量: 400.46812
• 单一同位素质量: 400.19982201
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(C(=O)c1c(cc(cc1)OC)C)CC2
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C22H28N2O5/c1-14-11-16(29-2)5-6-17(14)20(26)23-9-7-22(8-10-23)12-18(21(27)28)24(13-22)19(25)15-3-4-15/h5-6,11,15,18H,3-4,7-10,12-13H2,1-2H3,(H,27,28)
• InChIKey: CEBMEZXLEKQKJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.639997
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1413121
• LogD (pH = 7.4): -1.6131847
• Log P: 1.7154933
• 摩尔折射率: 106.8701 cm^3
• 极化性: 40.97636 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -3.02
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4