8-cyclopropanecarbonyl-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 656082
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)Cc1nc(on1)CC
• Canonical SMILES: CCc1onc(n1)CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C18H26N4O4/c1-2-15-19-14(20-26-15)10-22-11-18(9-13(22)17(24)25)5-7-21(8-6-18)16(23)12-3-4-12/h12-13H,2-11H2,1H3,(H,24,25)
• InChIKey: JDHCCSQJHKOHTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclopropanecarbonyl-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-cyclopropanecarbonyl-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(cyclopropylcarbonyl)-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5601504
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4819382
• LogD (pH = 7.4): -1.8074081
• Log P: -1.4760797
• 摩尔折射率: 94.231 cm^3
• 极化性: 35.98941 Å^3
• 极化表面积: 99.77 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: 7
• 质子供体: 1
• Log P: 0.48
• LOG S: -4.32
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5