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

• ChemBase编号: 623806
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: c1(c(n(nc1)C)C)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: Cc1c(cnn1C)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C19H27N5/c1-15-18(9-21-22(15)2)13-24-12-17-3-4-19(24)14-23(11-17)10-16-5-7-20-8-6-16/h5-9,17,19H,3-4,10-14H2,1-2H3/t17-,19+/m0/s1
• InChIKey: HTKVSZAPVVETIW-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(4-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): -1.6309694
• LogD (pH = 7.4): 0.4423924
• Log P: 1.4660704
• 摩尔折射率: 108.981 cm^3
• 极化性: 37.52623 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.49
• LOG S: 0.32
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4