2-(pyrazin-2-yl)-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 689676
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: N1(C(=O)Cc2nccnc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1)Cc1cnccn1
• InChI: InChI=1S/C19H23N5O/c25-19(9-17-10-20-7-8-22-17)24-12-15-4-5-18(14-24)23(11-15)13-16-3-1-2-6-21-16/h1-3,6-8,10,15,18H,4-5,9,11-14H2/t15-,18-/m1/s1
• InChIKey: LAMXUYPEJUJBPP-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrazin-2-yl)-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(pyrazin-2-yl)-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-(2-pyrazinylacetyl)-6-(2-pyridinylmethyl)-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): -1.3709828
• LogD (pH = 7.4): 0.039997254
• Log P: 0.2073874
• 摩尔折射率: 94.1004 cm^3
• 极化性: 36.919044 Å^3
• 极化表面积: 62.22 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: 5
• 质子供体: 0
• Log P: -0.37
• LOG S: -1.35
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4