2-[(1S,5R)-3-(3-cyano-2-methoxypyridin-4-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 560562
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(C(=O)[C@@H]2CN(c3c(c(ncc3)OC)C#N)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: COc1nccc(c1C#N)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C18H23N5O3/c1-21(2)16(24)11-23-13-5-4-12(18(23)25)9-22(10-13)15-6-7-20-17(26-3)14(15)8-19/h6-7,12-13H,4-5,9-11H2,1-3H3/t12-,13+/m0/s1
• InChIKey: QMDDUPGFHKGMDH-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.53281
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.030586597
• LogD (pH = 7.4): 0.032537345
• Log P: 0.032562274
• 摩尔折射率: 96.0729 cm^3
• 极化性: 36.200752 Å^3
• 极化表面积: 89.77 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: 0.5
• LOG S: -2.5
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 4