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

• ChemBase编号: 343923
• 分子式: C18H30N4O4
• 平均质量: 366.4552
• 单一同位素质量: 366.22670546
• SMILES: n1c(onc1CCOC)CN1CCC2(CN(C(C(=O)O)C2)CCC)CC1
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)Cc1onc(n1)CCOC
• InChI: InChI=1S/C18H30N4O4/c1-3-7-22-13-18(11-14(22)17(23)24)5-8-21(9-6-18)12-16-19-15(20-26-16)4-10-25-2/h14H,3-13H2,1-2H3,(H,23,24)
• InChIKey: OBBAMGKHJAIXBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-{[3-(2-methoxyethyl)-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: 1.9740486
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.1390254
• LogD (pH = 7.4): -1.7500283
• Log P: -1.6031499
• 摩尔折射率: 98.3591 cm^3
• 极化性: 37.68368 Å^3
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.95
• LOG S: -4.75
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 8