(1R,5R)-6-[(6-fluoroquinolin-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 718272
• 分子式: C19H25FN4O2S
• 平均质量: 392.4908032
• 单一同位素质量: 392.16822528
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)Cc1nc2c(cc(cc2)F)cc1)N(C)C
• Canonical SMILES: Fc1ccc2c(c1)ccc(n2)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C19H25FN4O2S/c1-22(2)27(25,26)24-11-14-3-7-18(13-24)23(10-14)12-17-6-4-15-9-16(20)5-8-19(15)21-17/h4-6,8-9,14,18H,3,7,10-13H2,1-2H3/t14-,18-/m1/s1
• InChIKey: FLJZEKRMDBOPJI-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(6-fluoroquinolin-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[(6-fluoroquinolin-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[(6-fluoroquinolin-2-yl)methyl]-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): 0.2296916
• LogD (pH = 7.4): 1.3526328
• Log P: 1.4269077
• 摩尔折射率: 102.528 cm^3
• 极化性: 41.913174 Å^3
• 极化表面积: 56.75 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: 0.68
• LOG S: -1.63
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2