(1S,6R)-9-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 730141
• 分子式: C15H25ClN4
• 平均质量: 296.8388
• 单一同位素质量: 296.1767745
• SMILES: c1(c(n(nc1CC)C)Cl)CN1[C@@H]2CN(CC[C@H]1CC2)C
• Canonical SMILES: CCc1nn(c(c1CN1[C@H]2CCN(C[C@@H]1CC2)C)Cl)C
• InChI: InChI=1S/C15H25ClN4/c1-4-14-13(15(16)19(3)17-14)10-20-11-5-6-12(20)9-18(2)8-7-11/h11-12H,4-10H2,1-3H3/t11-,12+/m1/s1
• InChIKey: UGRREZFZPABIAA-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-9-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1280024
• LogD (pH = 7.4): -0.28002605
• Log P: 1.925875
• 摩尔折射率: 95.3253 cm^3
• 极化性: 32.56948 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.0
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3