N,N-dimethyl-2-[(1S,5R)-7-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 706157
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc(on1)c1ccccc1)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1noc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H25N5O3/c1-23(2)18(26)13-25-16-9-8-15(20(25)27)10-24(11-16)12-17-21-19(28-22-17)14-6-4-3-5-7-14/h3-7,15-16H,8-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: QPUOLQFUWLXDCF-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-7-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}acetamide

理论计算性质

JChem

• Acid pKa: 19.53282
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.77968067
• LogD (pH = 7.4): 1.2116287
• Log P: 1.2211698
• 摩尔折射率: 115.074 cm^3
• 极化性: 40.31926 Å^3
• 极化表面积: 82.78 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: 0
• Log P: 1.6
• LOG S: -3.36
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 5