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

• ChemBase编号: 692763
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: n1c(onc1CC)CN1CCC2(CN(C(C(=O)O)C2)CCC)CC1
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)Cc1onc(n1)CC
• InChI: InChI=1S/C17H28N4O3/c1-3-7-21-12-17(10-13(21)16(22)23)5-8-20(9-6-17)11-15-18-14(4-2)19-24-15/h13H,3-12H2,1-2H3,(H,22,23)
• InChIKey: UEBXIGVFQPWOMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.9751862
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4563491
• LogD (pH = 7.4): -1.063866
• Log P: -0.9154462
• 摩尔折射率: 91.8332 cm^3
• 极化性: 35.125824 Å^3
• 极化表面积: 82.7 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: 7
• 质子供体: 1
• Log P: 1.47
• LOG S: -4.98
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6