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

• ChemBase编号: 514496
• 分子式: C22H32N4
• 平均质量: 352.51628
• 单一同位素质量: 352.26269704
• SMILES: N1(Cc2cn(nc2)CC)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: CCn1ncc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C22H32N4/c1-2-26-17-21(13-23-26)16-25-15-20-10-11-22(25)18-24(14-20)12-6-9-19-7-4-3-5-8-19/h3-5,7-8,13,17,20,22H,2,6,9-12,14-16,18H2,1H3/t20-,22+/m0/s1
• InChIKey: VWVZHUMRRGOEOJ-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(1-ethylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(3-phenylpropyl)-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): 0.08794967
• LogD (pH = 7.4): 1.0754524
• Log P: 3.5742192
• 摩尔折射率: 120.0928 cm^3
• 极化性: 42.142506 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.39
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7