(1R,5R)-6-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 368623
• 分子式: C18H25ClN6
• 平均质量: 360.8843
• 单一同位素质量: 360.18292251
• SMILES: c1(c(n(nc1CC)C)Cl)CN1[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: CCc1nn(c(c1CN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)Cl)C
• InChI: InChI=1S/C18H25ClN6/c1-3-16-15(17(19)23(2)22-16)12-24-9-13-5-6-14(24)11-25(10-13)18-20-7-4-8-21-18/h4,7-8,13-14H,3,5-6,9-12H2,1-2H3/t13-,14-/m1/s1
• InChIKey: JVCPCDODIFVYEB-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.52713823
• LogD (pH = 7.4): 2.180445
• Log P: 2.5570655
• 摩尔折射率: 112.5087 cm^3
• 极化性: 38.159595 Å^3
• 极化表面积: 50.08 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: 3.09
• LOG S: -3.46
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4