4-[5-({8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid

• ChemBase编号: 772861
• 分子式: C18H19N5O5
• 平均质量: 385.37396
• 单一同位素质量: 385.13861873
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)Cc1nc(no1)c1ccc(C(=O)O)cc1
• Canonical SMILES: O=C1CN(C)C(=O)C2N1CCN(C2)Cc1onc(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H19N5O5/c1-21-10-15(24)23-7-6-22(8-13(23)17(21)25)9-14-19-16(20-28-14)11-2-4-12(5-3-11)18(26)27/h2-5,13H,6-10H2,1H3,(H,26,27)
• InChIKey: AGNOFCMKFGKRDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-({8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• IUPAC传统名: 4-[5-({8-methyl-6,9-dioxo-tetrahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• 别名: 4-{5-[(8-methyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)methyl]-1,2,4-oxadiazol-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6861954
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0503364
• LogD (pH = 7.4): -3.2665327
• Log P: -1.9164236
• 摩尔折射率: 108.4188 cm^3
• 极化性: 37.227734 Å^3
• 极化表面积: 120.08 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: 8
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.05
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 4