(1R,5R)-3-methanesulfonyl-6-[3-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 583287
• 分子式: C16H19F3N2O3S
• 平均质量: 376.3938696
• 单一同位素质量: 376.10684814
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc(C(F)(F)F)ccc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N2O3S/c1-25(23,24)20-8-11-5-6-14(10-20)21(9-11)15(22)12-3-2-4-13(7-12)16(17,18)19/h2-4,7,11,14H,5-6,8-10H2,1H3/t11-,14+/m0/s1
• InChIKey: UEWFEVGBEMRCJB-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-methanesulfonyl-6-[3-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-methanesulfonyl-6-[3-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(methylsulfonyl)-6-[3-(trifluoromethyl)benzoyl]-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): 1.2882254
• LogD (pH = 7.4): 1.2882257
• Log P: 1.2882257
• 摩尔折射率: 86.6472 cm^3
• 极化性: 33.007168 Å^3
• 极化表面积: 57.69 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: 1.69
• LOG S: -3.39
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2