S-{4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl}-2-hydroxy-N-methylethane-1-sulfonamido

• ChemBase编号: 531891
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: S(=O)(=O)(N(CCO)C)c1ccc(C(=O)N2[C@@H]3CC[C@H]2CNC3)cc1
• Canonical SMILES: OCCN(S(=O)(=O)c1ccc(cc1)C(=O)N1[C@@H]2CNC[C@H]1CC2)C
• InChI: InChI=1S/C16H23N3O4S/c1-18(8-9-20)24(22,23)15-6-2-12(3-7-15)16(21)19-13-4-5-14(19)11-17-10-13/h2-3,6-7,13-14,17,20H,4-5,8-11H2,1H3/t13-,14+
• InChIKey: IDKMDKUPXWMEFD-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: S-{4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl}-2-hydroxy-N-methylethane-1-sulfonamido
• IUPAC传统名: S-{4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl}-2-hydroxy-N-methylethanesulfonamido
• 别名: 4-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-8-ylcarbonyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 15.542988
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.784221
• LogD (pH = 7.4): -1.0528295
• Log P: -0.37607762
• 摩尔折射率: 90.8102 cm^3
• 极化性: 35.75524 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.63
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4