(1R,5R)-6-(3-fluoropyridine-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 572731
• 分子式: C15H21FN4O3S
• 平均质量: 356.4156432
• 单一同位素质量: 356.13183977
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3c(F)cncc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Fc1cnccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H21FN4O3S/c1-18(2)24(22,23)19-8-11-3-4-12(10-19)20(9-11)15(21)13-5-6-17-7-14(13)16/h5-7,11-12H,3-4,8-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: FYCOCRGURCVSFD-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(3-fluoropyridine-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(3-fluoropyridine-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(3-fluoroisonicotinoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.67332524
• LogD (pH = 7.4): -0.67329603
• Log P: -0.6732956
• 摩尔折射率: 87.3011 cm^3
• 极化性: 34.02517 Å^3
• 极化表面积: 73.82 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: -2.27
• LOG S: -1.17
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 1