3-chloro-5-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 676047
• 分子式: C17H18ClN5O2
• 平均质量: 359.81012
• 单一同位素质量: 359.11490252
• SMILES: c1(C(=O)N2[C@H]3CN(c4nccnc4)C[C@@H](C2)CC3)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C17H18ClN5O2/c18-14-5-12(6-21-16(14)24)17(25)23-9-11-1-2-13(23)10-22(8-11)15-7-19-3-4-20-15/h3-7,11,13H,1-2,8-10H2,(H,21,24)/t11-,13+/m0/s1
• InChIKey: KGQURHZJJJTIIZ-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one
• 别名: 3-chloro-5-{[(1S*,5R*)-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.242596
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22036886
• LogD (pH = 7.4): 0.21506351
• Log P: 0.22054955
• 摩尔折射率: 94.8211 cm^3
• 极化性: 35.284737 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.53
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2