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

• ChemBase编号: 401020
• 分子式: C18H23N3O2S2
• 平均质量: 377.52412
• 单一同位素质量: 377.12316899
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3sc(nc3)c3ccccc3)C[C@H](C1)CC2)C
• Canonical SMILES: CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C18H23N3O2S2/c1-25(22,23)21-11-14-7-8-16(12-21)20(10-14)13-17-9-19-18(24-17)15-5-3-2-4-6-15/h2-6,9,14,16H,7-8,10-13H2,1H3/t14-,16-/m1/s1
• InChIKey: FKEAEBOJMAJUEU-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.09888624
• LogD (pH = 7.4): 1.5287669
• Log P: 1.8697839
• 摩尔折射率: 110.4385 cm^3
• 极化性: 40.33391 Å^3
• 极化表面积: 53.51 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: 3.03
• LOG S: -3.53
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3