1-{3-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]benzenesulfonyl}azetidin-3-ol

• ChemBase编号: 787809
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: S(=O)(=O)(N1CC(C1)O)c1cc(C(=O)N2[C@@H]3C[C@H](C2)CCC3)ccc1
• Canonical SMILES: OC1CN(C1)S(=O)(=O)c1cccc(c1)C(=O)N1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C17H22N2O4S/c20-15-10-18(11-15)24(22,23)16-6-2-4-13(8-16)17(21)19-9-12-3-1-5-14(19)7-12/h2,4,6,8,12,14-15,20H,1,3,5,7,9-11H2/t12-,14+/m1/s1
• InChIKey: ZGEVQFZEGXMQPK-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]benzenesulfonyl}azetidin-3-ol
• IUPAC传统名: 1-{3-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]benzenesulfonyl}azetidin-3-ol
• 别名: 1-({3-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-ylcarbonyl]phenyl}sulfonyl)azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.692157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7689029
• LogD (pH = 7.4): 0.768903
• Log P: 0.7689031
• 摩尔折射率: 90.0278 cm^3
• 极化性: 35.341408 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 0.43
• LOG S: -2.12
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2