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

• ChemBase编号: 697071
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(C(=O)c1cc(c(cc1)C)C)CC2
• Canonical SMILES: O=C(c1ccc(c(c1)C)C)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C22H28N2O4/c1-14-3-4-17(11-15(14)2)19(25)23-9-7-22(8-10-23)12-18(21(27)28)24(13-22)20(26)16-5-6-16/h3-4,11,16,18H,5-10,12-13H2,1-2H3,(H,27,28)
• InChIKey: SDMLWXALLOHPAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.671332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5600442
• LogD (pH = 7.4): -0.9302272
• Log P: 2.386586
• 摩尔折射率: 105.4481 cm^3
• 极化性: 40.19467 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: 0.99
• LOG S: -2.85
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3