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

• ChemBase编号: 750791
• 分子式: C24H36N4
• 平均质量: 380.56944
• 单一同位素质量: 380.29399717
• SMILES: c1(c(n(nc1C)CC)C)CN1[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: CCn1nc(c(c1C)CN1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)C
• InChI: InChI=1S/C24H36N4/c1-4-28-20(3)24(19(2)25-28)18-27-16-22-12-13-23(27)17-26(15-22)14-8-11-21-9-6-5-7-10-21/h5-7,9-10,22-23H,4,8,11-18H2,1-3H3/t22-,23+/m0/s1
• InChIKey: VTNGRNPAJBGRTB-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-ethyl-3,5-dimethyl-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): 0.42168587
• LogD (pH = 7.4): 1.4002043
• Log P: 3.905151
• 摩尔折射率: 129.834 cm^3
• 极化性: 45.670246 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: 4.0
• LOG S: -4.38
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7