(1S,5R)-6-(3,4-difluorobenzenesulfonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 758546
• 分子式: C16H21F2N3O3S
• 平均质量: 373.4180464
• 单一同位素质量: 373.12716899
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1ccc(c(c1)F)F)N(C)C
• InChI: InChI=1S/C16H21F2N3O3S/c1-19(2)16(22)20-8-11-3-4-12(10-20)21(9-11)25(23,24)13-5-6-14(17)15(18)7-13/h5-7,11-12H,3-4,8-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: CONORKKXKYCGOR-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3,4-difluorobenzenesulfonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-6-(3,4-difluorobenzenesulfonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-6-[(3,4-difluorophenyl)sulfonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0699388
• LogD (pH = 7.4): 1.0699393
• Log P: 1.0699393
• 摩尔折射率: 89.0549 cm^3
• 极化性: 34.44101 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.29
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1