1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one

• ChemBase编号: 648535
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: N1(C(=O)Cc2n3c(=NCCC3)sc2)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)Cc1csc2=NCCCn12
• InChI: InChI=1S/C19H24N6OS/c26-17(9-16-13-27-19-22-7-2-8-24(16)19)25-11-14-3-4-15(25)12-23(10-14)18-20-5-1-6-21-18/h1,5-6,13-15H,2-4,7-12H2/t14-,15+/m0/s1
• InChIKey: LUFFCJDYFKTLMF-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethanone
• 别名: 3-{2-oxo-2-[(1S*,5R*)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5425967
• LogD (pH = 7.4): 0.62481046
• Log P: 0.71419644
• 摩尔折射率: 108.5268 cm^3
• 极化性: 40.326046 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.44
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 3