(1S,5R)-N-(2-chloro-6-methylphenyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 367166
• 分子式: C19H22ClN5O
• 平均质量: 371.86388
• 单一同位素质量: 371.15128803
• SMILES: C(=O)(N1[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2)Nc1c(Cl)cccc1C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1nccnc1)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C19H22ClN5O/c1-13-3-2-4-16(20)18(13)23-19(26)25-11-14-5-6-15(25)12-24(10-14)17-9-21-7-8-22-17/h2-4,7-9,14-15H,5-6,10-12H2,1H3,(H,23,26)/t14-,15+/m0/s1
• InChIKey: BRXYWEFSTHZENY-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(2-chloro-6-methylphenyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-(2-chloro-6-methylphenyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-N-(2-chloro-6-methylphenyl)-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.131702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.909558
• LogD (pH = 7.4): 2.9096584
• Log P: 2.9096675
• 摩尔折射率: 103.6068 cm^3
• 极化性: 38.541107 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.0
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2