N,N-dimethyl-2-[(1S,5R)-7-oxo-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 643324
• 分子式: C16H20F3N5O2
• 平均质量: 371.3575096
• 单一同位素质量: 371.15690957
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(C(F)(F)F)ccn3)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)c1nccc(n1)C(F)(F)F)C
• InChI: InChI=1S/C16H20F3N5O2/c1-22(2)13(25)9-24-11-4-3-10(14(24)26)7-23(8-11)15-20-6-5-12(21-15)16(17,18)19/h5-6,10-11H,3-4,7-9H2,1-2H3/t10-,11+/m0/s1
• InChIKey: IFHGHKSKRMSMIG-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-7-oxo-3-[4-(trifluoromethyl)-2-pyrimidinyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.97584796
• LogD (pH = 7.4): 0.9763207
• Log P: 0.9763267
• 摩尔折射率: 87.9435 cm^3
• 极化性: 32.21163 Å^3
• 极化表面积: 69.64 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: 1.1
• LOG S: -2.85
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4