(1R,5R)-6-(3,5-difluoropyridine-2-carbonyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 537027
• 分子式: C14H17F2N3O3S
• 平均质量: 345.3648864
• 单一同位素质量: 345.09586886
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3ncc(cc3F)F)C[C@H](C1)CC2)C
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C14H17F2N3O3S/c1-23(21,22)18-6-9-2-3-11(8-18)19(7-9)14(20)13-12(16)4-10(15)5-17-13/h4-5,9,11H,2-3,6-8H2,1H3/t9-,11+/m0/s1
• InChIKey: WSGUSMJXLHMTTA-GXSJLCMTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(3,5-difluoropyridine-2-carbonyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(3,5-difluoropyridine-2-carbonyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(3,5-difluoro-2-pyridinyl)carbonyl]-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): -0.1360411
• LogD (pH = 7.4): -0.1360411
• Log P: -0.1360411
• 摩尔折射率: 78.5774 cm^3
• 极化性: 30.485638 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.38
• LOG S: -2.7
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 1