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

• ChemBase编号: 539907
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cnc(N(C)C)cc1)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccc(nc1)N(C)C)C
• InChI: InChI=1S/C19H29N5O2/c1-21(2)17-8-5-14(9-20-17)10-23-11-15-6-7-16(12-23)24(19(15)26)13-18(25)22(3)4/h5,8-9,15-16H,6-7,10-13H2,1-4H3/t15-,16+/m0/s1
• InChIKey: JOSJARKYXGTRIP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-{[6-(dimethylamino)pyridin-3-yl]methyl}-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-{[6-(dimethylamino)pyridin-3-yl]methyl}-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-((1S*,5R*)-3-{[6-(dimethylamino)pyridin-3-yl]methyl}-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl)-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 19.53282
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6400738
• LogD (pH = 7.4): -0.02674795
• Log P: 0.27553412
• 摩尔折射率: 102.4308 cm^3
• 极化性: 38.842518 Å^3
• 极化表面积: 59.99 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: 4
• 质子供体: 0
• Log P: 0.11
• LOG S: -3.23
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 5