(1R,5R)-6-{[3-(furan-2-yl)phenyl]methyl}-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 678493
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(c2occc2)ccc1)C
• Canonical SMILES: CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C19H24N2O3S/c1-25(22,23)21-13-16-7-8-18(14-21)20(12-16)11-15-4-2-5-17(10-15)19-6-3-9-24-19/h2-6,9-10,16,18H,7-8,11-14H2,1H3/t16-,18-/m1/s1
• InChIKey: AUABMIXNSZGEAR-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{[3-(furan-2-yl)phenyl]methyl}-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-{[3-(furan-2-yl)phenyl]methyl}-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[3-(2-furyl)benzyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5065726
• LogD (pH = 7.4): 1.2220342
• Log P: 1.7612535
• 摩尔折射率: 97.8715 cm^3
• 极化性: 40.090157 Å^3
• 极化表面积: 53.76 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: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.45
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3