3-{[(1S,4S)-5-(3-chlorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 779597
• 分子式: C16H16ClN5O3
• 平均质量: 361.78294
• 单一同位素质量: 361.09416708
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)Cc1nc(on1)C(=O)NC)c1cc(Cl)ccc1
• Canonical SMILES: CNC(=O)c1onc(n1)CN1C[C@@H]2C[C@H]1C(=O)N2c1cccc(c1)Cl
• InChI: InChI=1S/C16H16ClN5O3/c1-18-14(23)15-19-13(20-25-15)8-21-7-11-6-12(21)16(24)22(11)10-4-2-3-9(17)5-10/h2-5,11-12H,6-8H2,1H3,(H,18,23)/t11-,12-/m0/s1
• InChIKey: IULOQTWUIXRTMN-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1S,4S)-5-(3-chlorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-{[(1S,4S)-5-(3-chlorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-{[(1S*,4S*)-5-(3-chlorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]hept-2-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.611376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9814935
• LogD (pH = 7.4): 0.98421913
• Log P: 0.9842787
• 摩尔折射率: 90.8053 cm^3
• 极化性: 34.05224 Å^3
• 极化表面积: 91.57 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: 6
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.88
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 4