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

• ChemBase编号: 468102
• 分子式: C17H24FN3O3S
• 平均质量: 369.4541632
• 单一同位素质量: 369.15224086
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CS(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C17H24FN3O3S/c1-19(2)17(22)20-9-14-5-8-16(11-20)21(10-14)25(23,24)12-13-3-6-15(18)7-4-13/h3-4,6-7,14,16H,5,8-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: CNYRHAAQYDDOIR-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(4-fluorophenyl)methanesulfonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-6-[(4-fluorophenyl)methanesulfonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-6-[(4-fluorobenzyl)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): 0.68937314
• LogD (pH = 7.4): 0.68937355
• Log P: 0.68937355
• 摩尔折射率: 93.4259 cm^3
• 极化性: 36.528423 Å^3
• 极化表面积: 60.93 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: 2.22
• LOG S: -3.79
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2