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

• ChemBase编号: 671429
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3cnccc3)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1cccnc1)C
• InChI: InChI=1S/C18H24N4O3/c1-20(2)17(24)12-22-15-6-5-14(18(22)25)10-21(11-15)16(23)8-13-4-3-7-19-9-13/h3-4,7,9,14-15H,5-6,8,10-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: PSPBOVBUMQOIOR-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-[2-(pyridin-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-[2-(pyridin-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-[(1S*,5R*)-7-oxo-3-(3-pyridinylacetyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1712403
• LogD (pH = 7.4): -1.091353
• Log P: -1.0902063
• 摩尔折射率: 92.0692 cm^3
• 极化性: 35.575077 Å^3
• 极化表面积: 73.82 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: -0.99
• LOG S: -0.88
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4