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

• ChemBase编号: 498210
• 分子式: C22H32N4
• 平均质量: 352.51628
• 单一同位素质量: 352.26269704
• SMILES: c1(c(n(nc1C)CC)C)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CCn1nc(c(c1C)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)C
• InChI: InChI=1S/C22H32N4/c1-4-26-18(3)22(17(2)23-26)16-25-14-20-10-11-21(25)15-24(13-20)12-19-8-6-5-7-9-19/h5-9,20-21H,4,10-16H2,1-3H3/t20-,21+/m0/s1
• InChIKey: FPJQTQIIASQAQA-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzyl-6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzyl-6-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzyl-6-[(1-ethyl-3,5-dimethyl-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): 0.084012
• LogD (pH = 7.4): 2.1176584
• Log P: 3.171921
• 摩尔折射率: 120.478 cm^3
• 极化性: 42.054356 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5