N-{4-[(pyridin-2-yl)sulfamoyl]phenyl}-2-{[(1S,2R,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]formamido}acetamide

• ChemBase编号: 188622
• 分子式: C25H30N4O9S
• 平均质量: 562.5921
• 单一同位素质量: 562.17334956
• SMILES: S(=O)(=O)(Nc1ncccc1)c1ccc(NC(=O)CNC(=O)C2[C@H]3[C@@H]([C@@H]4[C@H](O2)OC(O4)(C)C)OC(O3)(C)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1)CNC(=O)C1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C25H30N4O9S/c1-24(2)35-18-19(36-24)21-23(38-25(3,4)37-21)34-20(18)22(31)27-13-17(30)28-14-8-10-15(11-9-14)39(32,33)29-16-7-5-6-12-26-16/h5-12,18-21,23H,13H2,1-4H3,(H,26,29)(H,27,31)(H,28,30)/t18-,19+,20?,21-,23-/m1/s1
• InChIKey: NEZKPXFSPBYPFW-OODFZBMISA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(pyridin-2-yl)sulfamoyl]phenyl}-2-{[(1S,2R,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]formamido}acetamide
• IUPAC传统名: N-{4-[(pyridin-2-yl)sulfamoyl]phenyl}-2-{[(1S,2R,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]formamido}acetamide

登记号

• PubChem SID: 164244532
• PubChem CID: 16397152

理论计算性质

• Acid pKa: 7.007281
• 质子受体: 10
• 质子供体: 3
• LogD (pH = 5.5): 0.9731604
• LogD (pH = 7.4): 0.552886
• Log P: 0.9860536
• 摩尔折射率: 136.2744 cm^3
• 极化性: 53.977146 Å^3
• 极化表面积: 163.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds