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

• ChemBase编号: 676749
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: n1c(N2C[C@H]3C(=O)N(CC(=O)N(C)C)[C@@H](C2)CC3)ncc(c1N(C)C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)c1ncc(c(n1)N(C)C)C)C
• InChI: InChI=1S/C18H28N6O2/c1-12-8-19-18(20-16(12)22(4)5)23-9-13-6-7-14(10-23)24(17(13)26)11-15(25)21(2)3/h8,13-14H,6-7,9-11H2,1-5H3/t13-,14+/m0/s1
• InChIKey: HSBOSESNECCRNW-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.532808
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.13552177
• LogD (pH = 7.4): 0.84591043
• Log P: 0.92855066
• 摩尔折射率: 102.1251 cm^3
• 极化性: 37.51952 Å^3
• 极化表面积: 72.88 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: 1.5
• LOG S: -3.11
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4