8-cyclopropanecarbonyl-2-[3-(furan-2-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 835672
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)C(=O)CCc1occc1
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)C(=O)C1CC1)CCc1ccco1
• InChI: InChI=1S/C20H26N2O5/c23-17(6-5-15-2-1-11-27-15)22-13-20(12-16(22)19(25)26)7-9-21(10-8-20)18(24)14-3-4-14/h1-2,11,14,16H,3-10,12-13H2,(H,25,26)
• InChIKey: FJKQTECGBYIBDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0732102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.75052756
• LogD (pH = 7.4): -2.426776
• Log P: 0.6888165
• 摩尔折射率: 96.563 cm^3
• 极化性: 37.49 Å^3
• 极化表面积: 91.06 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: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.56
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 5