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

• ChemBase编号: 682178
• 分子式: C15H25ClN4O2S
• 平均质量: 360.9026
• 单一同位素质量: 360.13867474
• SMILES: c1(c(n(nc1CC)C)Cl)CN1[C@H]2CN(S(=O)(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CCc1nn(c(c1CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)Cl)C
• InChI: InChI=1S/C15H25ClN4O2S/c1-4-14-13(15(16)18(2)17-14)10-19-7-11-5-6-12(19)9-20(8-11)23(3,21)22/h11-12H,4-10H2,1-3H3/t11-,12-/m1/s1
• InChIKey: WMQIQDGBFGKKRW-VXGBXAGGSA-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-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.61364096
• LogD (pH = 7.4): 0.5496648
• Log P: 0.6326029
• 摩尔折射率: 103.2721 cm^3
• 极化性: 36.42005 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.4
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3