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

• ChemBase编号: 488631
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(Cc3cn(nc3)CC)C[C@H](C1)CC2
• Canonical SMILES: CCn1ncc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C18H28N4O/c1-2-22-12-15(8-19-22)11-20-9-14-6-7-17(20)13-21(10-14)18(23)16-4-3-5-16/h8,12,14,16-17H,2-7,9-11,13H2,1H3/t14-,17-/m1/s1
• InChIKey: QPVANVMRGUSTET-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-cyclobutanecarbonyl-6-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-cyclobutanecarbonyl-6-[(1-ethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(cyclobutylcarbonyl)-6-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5381115
• LogD (pH = 7.4): 1.1430094
• Log P: 1.5677756
• 摩尔折射率: 102.3956 cm^3
• 极化性: 35.22383 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.63
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4