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

• ChemBase编号: 482230
• 分子式: C23H34N4
• 平均质量: 366.54286
• 单一同位素质量: 366.27834711
• SMILES: c1(c(n(nc1)CC)C)CN1[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: CCn1ncc(c1C)CN1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C23H34N4/c1-3-27-19(2)22(14-24-27)17-26-16-21-11-12-23(26)18-25(15-21)13-7-10-20-8-5-4-6-9-20/h4-6,8-9,14,21,23H,3,7,10-13,15-18H2,1-2H3/t21-,23+/m0/s1
• InChIKey: HFABNTWOMAOOKD-JTHBVZDNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-ethyl-5-methyl-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): 0.28863475
• LogD (pH = 7.4): 1.2656195
• Log P: 3.7737806
• 摩尔折射率: 125.2425 cm^3
• 极化性: 43.907124 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: 3.54
• LOG S: -3.89
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7