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

• ChemBase编号: 418666
• 分子式: C24H29N5
• 平均质量: 387.52056
• 单一同位素质量: 387.24229595
• SMILES: c1(cn(nc1C)c1ccccc1)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: Cc1nn(cc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)c1ccccc1
• InChI: InChI=1S/C24H29N5/c1-19-22(17-29(26-19)23-7-3-2-4-8-23)16-28-15-21-9-10-24(28)18-27(14-21)13-20-6-5-11-25-12-20/h2-8,11-12,17,21,24H,9-10,13-16,18H2,1H3/t21-,24+/m0/s1
• InChIKey: WMVRJJISMNMKIY-XUZZJYLKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-3-ylmethyl)-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): 0.0647093
• LogD (pH = 7.4): 2.089691
• Log P: 3.0558376
• 摩尔折射率: 117.8811 cm^3
• 极化性: 46.078075 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: 2.43
• LOG S: -1.79
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5