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

• ChemBase编号: 739027
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1nc(no1)C(C)C)CC2)C(=O)C
• Canonical SMILES: CC(c1noc(n1)CN1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O)C
• InChI: InChI=1S/C17H26N4O4/c1-11(2)15-18-14(25-19-15)9-20-6-4-17(5-7-20)8-13(16(23)24)21(10-17)12(3)22/h11,13H,4-10H2,1-3H3,(H,23,24)
• InChIKey: JAMBPNPGXYFSJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8388171
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.737137
• LogD (pH = 7.4): -2.103524
• Log P: -1.7472515
• 摩尔折射率: 91.4063 cm^3
• 极化性: 34.872524 Å^3
• 极化表面积: 99.77 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: 7
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.2
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4