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

• ChemBase编号: 565548
• 分子式: C19H24N2O2S2
• 平均质量: 376.53606
• 单一同位素质量: 376.12792002
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3sc(cc3)c3ccccc3)C[C@H](C1)CC2)C
• Canonical SMILES: CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C19H24N2O2S2/c1-25(22,23)21-12-15-7-8-17(13-21)20(11-15)14-18-9-10-19(24-18)16-5-3-2-4-6-16/h2-6,9-10,15,17H,7-8,11-14H2,1H3/t15-,17-/m1/s1
• InChIKey: KBFHMISYUJJYEI-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-methanesulfonyl-6-[(5-phenylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-methanesulfonyl-6-[(5-phenylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(methylsulfonyl)-6-[(5-phenyl-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): 0.028954757
• LogD (pH = 7.4): 1.8019772
• Log P: 2.6105943
• 摩尔折射率: 102.1546 cm^3
• 极化性: 41.880062 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.0
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3