(1S,5R)-6-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 841048
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4nccnc4)C[C@@H](C2)CC3)c(nc(s1)CC)C
• Canonical SMILES: CCc1nc(c(s1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)C
• InChI: InChI=1S/C19H23N5O2S/c1-3-16-22-12(2)17(27-16)19(26)24-10-13-4-5-14(24)11-23(9-13)18(25)15-8-20-6-7-21-15/h6-8,13-14H,3-5,9-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: YKWASNOQBLJCTF-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-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): 0.46615133
• LogD (pH = 7.4): 0.4662203
• Log P: 0.46622115
• 摩尔折射率: 101.7088 cm^3
• 极化性: 38.47122 Å^3
• 极化表面积: 79.29 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: -0.44
• LOG S: -2.94
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3