(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 841123
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: Cc1onc(c1S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1nccnc1)C
• InChI: InChI=1S/C16H21N5O3S/c1-11-16(12(2)24-19-11)25(22,23)21-9-13-3-4-14(21)10-20(8-13)15-7-17-5-6-18-15/h5-7,13-14H,3-4,8-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: IWEAMHARZJTPBX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(dimethyl-1,2-oxazol-4-ylsulfonyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.18943295
• LogD (pH = 7.4): 0.18954282
• Log P: 0.18954422
• 摩尔折射率: 93.5622 cm^3
• 极化性: 35.603264 Å^3
• 极化表面积: 92.43 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: 6
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.57
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 2