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

• ChemBase编号: 575333
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)Cc1ccc(cc1)C
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1ccc(cc1)C)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C21H28N2O3/c1-15-2-4-16(5-3-15)13-23-14-21(12-18(23)20(25)26)8-10-22(11-9-21)19(24)17-6-7-17/h2-5,17-18H,6-14H2,1H3,(H,25,26)
• InChIKey: IEHONYMFYAXUMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5892498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21400617
• LogD (pH = 7.4): -0.21477807
• Log P: -0.21399838
• 摩尔折射率: 100.0778 cm^3
• 极化性: 38.933487 Å^3
• 极化表面积: 60.85 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: 1.94
• LOG S: -5.53
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4