N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide

• ChemBase编号: 611921
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)CC(=O)N(Cc1nc(on1)C)CC
• Canonical SMILES: CCN(C(=O)CN1C[C@@H]2CC[C@H](CC1=O)N2)Cc1noc(n1)C
• InChI: InChI=1S/C15H23N5O3/c1-3-19(8-13-16-10(2)23-18-13)15(22)9-20-7-12-5-4-11(17-12)6-14(20)21/h11-12,17H,3-9H2,1-2H3/t11-,12+/m1/s1
• InChIKey: IKIQSAPQZSQUTH-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide
• IUPAC传统名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide
• 别名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 19.39916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0597634
• LogD (pH = 7.4): -3.13822
• Log P: -0.7335386
• 摩尔折射率: 83.6343 cm^3
• 极化性: 31.880497 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.44
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5