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

• ChemBase编号: 466017
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ccncc1)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccncc1)C
• InChI: InChI=1S/C17H24N4O2/c1-19(2)16(22)12-21-15-4-3-14(17(21)23)10-20(11-15)9-13-5-7-18-8-6-13/h5-8,14-15H,3-4,9-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: ONJGFXRLVNTDNN-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-[(1S*,5R*)-7-oxo-3-(4-pyridinylmethyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4001079
• LogD (pH = 7.4): -0.7696103
• Log P: -0.42696726
• 摩尔折射率: 87.6887 cm^3
• 极化性: 34.01851 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: -0.57
• LOG S: -1.03
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4