(1R,5R)-3-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-3-azabicyclo[3.3.1]nonane

• ChemBase编号: 634392
• 分子式: C13H20ClN3
• 平均质量: 253.771
• 单一同位素质量: 253.13457534
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1C[C@H]2C[C@H](C1)CCC2
• Canonical SMILES: Cc1n[nH]c(c1Cl)CN1C[C@@H]2CCC[C@@H](C1)C2
• InChI: InChI=1S/C13H20ClN3/c1-9-13(14)12(16-15-9)8-17-6-10-3-2-4-11(5-10)7-17/h10-11H,2-8H2,1H3,(H,15,16)
• InChIKey: SDDGGHVIJVGCCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-3-azabicyclo[3.3.1]nonane
• IUPAC传统名: (1R,5R)-3-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-3-azabicyclo[3.3.1]nonane
• 别名: (1R*,5S*)-3-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-3-azabicyclo[3.3.1]nonane

理论计算性质

JChem

• Acid pKa: 13.74335
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.20684266
• LogD (pH = 7.4): 1.5674112
• Log P: 2.4353971
• 摩尔折射率: 71.4459 cm^3
• 极化性: 27.440613 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 3.24
• LOG S: -2.81
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 2