(1S,5R)-6-(4-ethyl-5-methylthiophene-3-carbonyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 695428
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c1(C(=O)N2[C@H]3CN(c4nccnc4)C[C@@H](C2)CC3)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C19H24N4OS/c1-3-16-13(2)25-12-17(16)19(24)23-10-14-4-5-15(23)11-22(9-14)18-8-20-6-7-21-18/h6-8,12,14-15H,3-5,9-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: KGKRBGOWDYWSGJ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-ethyl-5-methylthiophene-3-carbonyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-ethyl-5-methylthiophene-3-carbonyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1228602
• LogD (pH = 7.4): 3.1229682
• Log P: 3.1229696
• 摩尔折射率: 101.1038 cm^3
• 极化性: 37.573994 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.0
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3