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

• ChemBase编号: 774783
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(N2C[C@H]3C(=O)N(CC(=O)N(C)C)[C@@H](C2)CC3)onc1c1ccccc1
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H23N5O3/c1-22(2)16(25)12-24-15-9-8-14(18(24)26)10-23(11-15)19-20-17(21-27-19)13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: VWHZJKOHHUOHKG-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.532808
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.013024
• LogD (pH = 7.4): 2.0130255
• Log P: 2.0130255
• 摩尔折射率: 111.232 cm^3
• 极化性: 38.09965 Å^3
• 极化表面积: 82.78 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: 5
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.38
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 4