(1R,5R)-3-methanesulfonyl-6-[(5-methylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 775210
• 分子式: C14H22N2O2S2
• 平均质量: 314.46668
• 单一同位素质量: 314.11226995
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3sc(cc3)C)C[C@H](C1)CC2)C
• Canonical SMILES: Cc1ccc(s1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C14H22N2O2S2/c1-11-3-6-14(19-11)10-15-7-12-4-5-13(15)9-16(8-12)20(2,17)18/h3,6,12-13H,4-5,7-10H2,1-2H3/t12-,13-/m1/s1
• InChIKey: AIQAZGMJIHAQEX-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-methanesulfonyl-6-[(5-methylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-methanesulfonyl-6-[(5-methylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(methylsulfonyl)-6-[(5-methyl-2-thienyl)methyl]-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): -0.897083
• LogD (pH = 7.4): 0.8713643
• Log P: 1.6125237
• 摩尔折射率: 82.2906 cm^3
• 极化性: 32.717896 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.32
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2