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

• ChemBase编号: 552277
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: c1(c(n(nc1C)CC)C)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: CCn1nc(c(c1C)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)C
• InChI: InChI=1S/C21H31N5/c1-4-26-17(3)21(16(2)23-26)15-25-13-19-7-8-20(25)14-24(12-19)11-18-6-5-9-22-10-18/h5-6,9-10,19-20H,4,7-8,11-15H2,1-3H3/t19-,20+/m0/s1
• InChIKey: CSOLRVAXTQBOAG-VQTJNVASSA-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-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(3-pyridinylmethyl)-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): -1.048147
• LogD (pH = 7.4): 0.98235285
• Log P: 1.9542485
• 摩尔折射率: 118.3211 cm^3
• 极化性: 41.133453 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -0.73
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5