(5S)-5-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one

• ChemBase编号: 684514
• 分子式: C11H11N5O2
• 平均质量: 245.23734
• 单一同位素质量: 245.09127462
• SMILES: n1c(noc1[C@H]1NC(=O)CC1)c1nnc(cc1)C
• Canonical SMILES: O=C1CC[C@H](N1)c1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C11H11N5O2/c1-6-2-3-7(15-14-6)10-13-11(18-16-10)8-4-5-9(17)12-8/h2-3,8H,4-5H2,1H3,(H,12,17)/t8-/m0/s1
• InChIKey: NCYVGZQLYKVMKP-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• IUPAC传统名: (5S)-5-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• 别名: (5S)-5-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 10.758155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10097047
• LogD (pH = 7.4): -0.10112512
• Log P: -0.100950964
• 摩尔折射率: 73.8959 cm^3
• 极化性: 23.635754 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.11
• LOG S: -1.35
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 2