2-cyclopropanecarbonyl-8-[(2-ethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 569304
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(Cc1c(CC)cccc1)CC2
• Canonical SMILES: CCc1ccccc1CN1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C22H30N2O3/c1-2-16-5-3-4-6-18(16)14-23-11-9-22(10-12-23)13-19(21(26)27)24(15-22)20(25)17-7-8-17/h3-6,17,19H,2,7-15H2,1H3,(H,26,27)
• InChIKey: MVFKMOLWTUPDPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.93

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.6477466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22559169
• LogD (pH = 7.4): 0.22720984
• Log P: 0.22914846
• 摩尔折射率: 104.6788 cm^3
• 极化性: 40.772957 Å^3
• 极化表面积: 60.85 Å^2