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

• ChemBase编号: 364290
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(C(=O)Cc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O4/c24-18(12-15-4-2-1-3-5-15)22-10-8-21(9-11-22)13-17(20(26)27)23(14-21)19(25)16-6-7-16/h1-5,16-17H,6-14H2,(H,26,27)
• InChIKey: FRTAKEJXIIFODN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8553998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30882084
• LogD (pH = 7.4): -1.8961631
• Log P: 1.3399086
• 摩尔折射率: 99.4171 cm^3
• 极化性: 38.7206 Å^3
• 极化表面积: 77.92 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: 1.07
• LOG S: -2.81
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4