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

• ChemBase编号: 463623
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1oc(nn1)c1cnccc1)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1nnc(o1)c1cccnc1)C
• InChI: InChI=1S/C19H24N6O3/c1-23(2)17(26)12-25-15-6-5-14(19(25)27)9-24(10-15)11-16-21-22-18(28-16)13-4-3-7-20-8-13/h3-4,7-8,14-15H,5-6,9-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: XHZPDSQSXACVIR-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-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-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-7-oxo-3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3427145
• LogD (pH = 7.4): -1.3934752
• Log P: -1.3475908
• 摩尔折射率: 113.0429 cm^3
• 极化性: 39.451427 Å^3
• 极化表面积: 95.67 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: 7
• 质子供体: 0
• Log P: -0.86
• LOG S: -2.58
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 5