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

• ChemBase编号: 825584
• 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)COc1ccc(cc1)C)CC2
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C22H28N2O5/c1-15-2-6-17(7-3-15)29-13-19(25)23-10-8-22(9-11-23)12-18(21(27)28)24(14-22)20(26)16-4-5-16/h2-3,6-7,16,18H,4-5,8-14H2,1H3,(H,27,28)
• InChIKey: GJYAKGCEFVYIDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7759187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18958531
• LogD (pH = 7.4): -1.7373923
• Log P: 1.5358938
• 摩尔折射率: 105.6985 cm^3
• 极化性: 41.186954 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -3.12
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5