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

• ChemBase编号: 640330
• 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(CC2)CCCc1ccccc1
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)CCCc1ccccc1)C1CC1
• InChI: InChI=1S/C22H30N2O3/c25-20(18-8-9-18)24-16-22(15-19(24)21(26)27)10-13-23(14-11-22)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,18-19H,4,7-16H2,(H,26,27)
• InChIKey: UYBKQLRNPPUVLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7384813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.115146E-4
• LogD (pH = 7.4): 0.0037101859
• Log P: 0.004798787
• 摩尔折射率: 104.3926 cm^3
• 极化性: 40.777344 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.0
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6