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

• ChemBase编号: 429200
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C22H30N2O3/c1-2-16-3-5-17(6-4-16)14-24-15-22(13-19(24)21(26)27)9-11-23(12-10-22)20(25)18-7-8-18/h3-6,18-19H,2,7-15H2,1H3,(H,26,27)
• InChIKey: OCCCSMITGPJQPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4961283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23051278
• LogD (pH = 7.4): 0.2297083
• Log P: 0.23051406
• 摩尔折射率: 104.6788 cm^3
• 极化性: 40.772697 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -6.08
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5