(1R,5R)-6-[(2,3-difluoro-4-methylphenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 693426
• 分子式: C17H25F2N3O2S
• 平均质量: 373.4611064
• 单一同位素质量: 373.1635545
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3c(c(c(cc3)C)F)F)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Cc1ccc(c(c1F)F)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H25F2N3O2S/c1-12-4-6-14(17(19)16(12)18)10-21-8-13-5-7-15(21)11-22(9-13)25(23,24)20(2)3/h4,6,13,15H,5,7-11H2,1-3H3/t13-,15-/m1/s1
• InChIKey: AKXFYIGUVHNEMX-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(2,3-difluoro-4-methylphenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[(2,3-difluoro-4-methylphenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(2,3-difluoro-4-methylbenzyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8550265
• LogD (pH = 7.4): 1.7984169
• Log P: 1.8439045
• 摩尔折射率: 94.3865 cm^3
• 极化性: 36.81473 Å^3
• 极化表面积: 43.86 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: 1.21
• LOG S: -1.95
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2