2-(dimethyl-1,3-thiazol-5-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 343396
• 分子式: C15H23N3O3S2
• 平均质量: 357.49142
• 单一同位素质量: 357.11808361
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cc3sc(nc3C)C)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)Cc1sc(nc1C)C
• InChI: InChI=1S/C15H23N3O3S2/c1-10-14(22-11(2)16-10)6-15(19)18-8-12-4-5-13(18)9-17(7-12)23(3,20)21/h12-13H,4-9H2,1-3H3/t12-,13+/m0/s1
• InChIKey: DYQSLIVRMBGAHJ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1R*,5R*)-6-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-3-(methylsulfonyl)-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): -0.56567055
• LogD (pH = 7.4): -0.5638141
• Log P: -0.5637904
• 摩尔折射率: 88.7496 cm^3
• 极化性: 35.202892 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.65
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 2