(1S,5R)-6-(1-methyl-1H-pyrazole-4-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 787388
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c1(C(=O)N2[C@H]3CN(c4ncccn4)C[C@@H](C2)CC3)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C16H20N6O/c1-20-10-13(7-19-20)15(23)22-9-12-3-4-14(22)11-21(8-12)16-17-5-2-6-18-16/h2,5-7,10,12,14H,3-4,8-9,11H2,1H3/t12-,14+/m0/s1
• InChIKey: OEPHIXMOUPYGEY-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-methyl-1H-pyrazole-4-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-methylpyrazole-4-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-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): 0.76053196
• LogD (pH = 7.4): 0.76267254
• Log P: 0.7626999
• 摩尔折射率: 98.8135 cm^3
• 极化性: 32.14769 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.0
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2