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

• ChemBase编号: 776240
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: S(=O)(=O)(N1[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C18H22N4O2S/c1-14-4-2-3-5-17(14)25(23,24)22-12-15-6-7-16(22)13-21(11-15)18-10-19-8-9-20-18/h2-5,8-10,15-16H,6-7,11-13H2,1H3/t15-,16+/m0/s1
• InChIKey: FRFRCDIORODXRJ-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.97
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 2.52

JChem

• 摩尔折射率: 97.4202 cm^3
• 极化性: 37.753162 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0073795
• LogD (pH = 7.4): 2.0074873
• Log P: 2.0074887