(1S,5R)-6-[5-(ethylsulfanyl)thiophene-2-carbonyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 753628
• 分子式: C18H22N4OS2
• 平均质量: 374.52348
• 单一同位素质量: 374.12350334
• SMILES: N1(C(=O)c2sc(cc2)SCC)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: CCSc1ccc(s1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C18H22N4OS2/c1-2-24-17-6-5-15(25-17)18(23)22-11-13-3-4-14(22)12-21(10-13)16-9-19-7-8-20-16/h5-9,13-14H,2-4,10-12H2,1H3/t13-,14+/m0/s1
• InChIKey: OWYCWFSREXXBCI-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[5-(ethylsulfanyl)thiophene-2-carbonyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[5-(ethylsulfanyl)thiophene-2-carbonyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{[5-(ethylthio)-2-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): 2.698692
• LogD (pH = 7.4): 2.6987998
• Log P: 2.6988013
• 摩尔折射率: 102.906 cm^3
• 极化性: 38.97023 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.26
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4