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

• ChemBase编号: 702365
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c1(N2C[C@H]3C(=O)N(CC(=O)N(C)C)[C@@H](C2)CC3)nc(nc(c1C)CC)N
• Canonical SMILES: CCc1nc(N)nc(c1C)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C18H28N6O2/c1-5-14-11(2)16(21-18(19)20-14)23-8-12-6-7-13(9-23)24(17(12)26)10-15(25)22(3)4/h12-13H,5-10H2,1-4H3,(H2,19,20,21)/t12-,13+/m0/s1
• InChIKey: OWVUOGHDZAJQPE-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-3-(2-amino-6-ethyl-5-methylpyrimidin-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: 17.772509
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8913742
• LogD (pH = 7.4): 0.41790986
• Log P: 0.82348686
• 摩尔折射率: 101.6153 cm^3
• 极化性: 37.44412 Å^3
• 极化表面积: 95.66 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: 1
• Log P: 0.45
• LOG S: -2.21
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 4