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

• ChemBase编号: 728917
• 分子式: C23H27N5
• 平均质量: 373.49398
• 单一同位素质量: 373.22664589
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccncc1)CN1C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cn(nc1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C23H27N5/c1-26-13-18-7-8-22(26)17-27(14-18)15-20-16-28(21-5-3-2-4-6-21)25-23(20)19-9-11-24-12-10-19/h2-6,9-12,16,18,22H,7-8,13-15,17H2,1H3/t18-,22-/m1/s1
• InChIKey: KOGOEOSUXBPKOW-XMSQKQJNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-{[1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-methyl-3-{[1-phenyl-3-(pyridin-4-yl)pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-methyl-3-{[1-phenyl-3-(4-pyridinyl)-1H-pyrazol-4-yl]methyl}-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): -0.5569814
• LogD (pH = 7.4): 1.2386639
• Log P: 3.2330701
• 摩尔折射率: 113.4412 cm^3
• 极化性: 45.732838 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: 2.51
• LOG S: -3.06
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4