2-cyclopropanecarbonyl-8-[2-(2-methylphenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 450736
• 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)Cc1c(C)cccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O)Cc1ccccc1C
• InChI: InChI=1S/C22H28N2O4/c1-15-4-2-3-5-17(15)12-19(25)23-10-8-22(9-11-23)13-18(21(27)28)24(14-22)20(26)16-6-7-16/h2-5,16,18H,6-14H2,1H3,(H,27,28)
• InChIKey: ZZJUNPLEWBSTLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8615677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2105511
• LogD (pH = 7.4): -1.3797028
• Log P: 1.85333
• 摩尔折射率: 104.4583 cm^3
• 极化性: 40.48104 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.31
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4