4-fluoro-3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 646250
• 分子式: C17H24FN3O4S
• 平均质量: 385.4535632
• 单一同位素质量: 385.14715548
• SMILES: S(=O)(=O)(c1cc(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCOC)c(cc1)F)N
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C17H24FN3O4S/c1-25-7-6-20-9-12-2-3-13(20)11-21(10-12)17(22)15-8-14(26(19,23)24)4-5-16(15)18/h4-5,8,12-13H,2-3,6-7,9-11H2,1H3,(H2,19,23,24)/t12-,13-/m1/s1
• InChIKey: IISVKMHVDZNPEG-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 4-fluoro-3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide
• 别名: 4-fluoro-3-{[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.560797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0394075
• LogD (pH = 7.4): -0.282601
• Log P: 0.25804195
• 摩尔折射率: 96.2191 cm^3
• 极化性: 37.398277 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.71
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5