(2S)-N1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidine-1,2-dicarboxamide

• ChemBase编号: 749631
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: C(=O)(N1[C@H](C(=O)N)CCC1)Nc1ccc(c2nnc(o2)C)cc1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)Nc1ccc(cc1)c1nnc(o1)C
• InChI: InChI=1S/C15H17N5O3/c1-9-18-19-14(23-9)10-4-6-11(7-5-10)17-15(22)20-8-2-3-12(20)13(16)21/h4-7,12H,2-3,8H2,1H3,(H2,16,21)(H,17,22)/t12-/m0/s1
• InChIKey: JSJKMDLHJYVJII-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidine-1,2-dicarboxamide
• IUPAC传统名: (2S)-N1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidine-1,2-dicarboxamide
• 别名: (2S)-N~1~-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidine-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 12.681206
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25716826
• LogD (pH = 7.4): -0.25717023
• Log P: -0.25716805
• 摩尔折射率: 95.0521 cm^3
• 极化性: 31.400833 Å^3
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.76
• LOG S: -1.31
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 3