(1R,5R)-6-[(6-methylpyridin-2-yl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 519121
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nccnc1
• InChI: InChI=1S/C19H23N5O/c1-14-3-2-4-16(22-14)12-23-10-15-5-6-17(23)13-24(11-15)19(25)18-9-20-7-8-21-18/h2-4,7-9,15,17H,5-6,10-13H2,1H3/t15-,17-/m1/s1
• InChIKey: GMAWSGUIZKWKDH-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(6-methylpyridin-2-yl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(6-methylpyridin-2-yl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(6-methylpyridin-2-yl)methyl]-3-(pyrazin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0085657
• LogD (pH = 7.4): 0.25039503
• Log P: 0.35859218
• 摩尔折射率: 94.6405 cm^3
• 极化性: 36.637104 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.03
• LOG S: -1.7
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3