(1'S,2'R,6'R,9'R)-N-{4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}dispiro[cyclohexane-1,4'-[3,5,7,10,12]pentaoxatricyclo[7.3.0.02,6]dodecane-11',1''-cyclohexane]-8'-carboxamide

• ChemBase编号: 188736
• 分子式: C27H33N3O8S2
• 平均质量: 591.69622
• 单一同位素质量: 591.17090703
• SMILES: S(=O)(=O)(Nc1nccs1)c1ccc(NC(=O)C2[C@H]3[C@@H]([C@@H]4[C@H](O2)OC2(O4)CCCCC2)OC2(O3)CCCCC2)cc1
• Canonical SMILES: O=C(C1O[C@@H]2OC3(O[C@@H]2[C@@H]2[C@H]1OC1(O2)CCCCC1)CCCCC3)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1
• InChI: InChI=1S/C27H33N3O8S2/c31-23(29-17-7-9-18(10-8-17)40(32,33)30-25-28-15-16-39-25)21-19-20(36-26(35-19)11-3-1-4-12-26)22-24(34-21)38-27(37-22)13-5-2-6-14-27/h7-10,15-16,19-22,24H,1-6,11-14H2,(H,28,30)(H,29,31)/t19-,20+,21?,22-,24-/m1/s1
• InChIKey: SQSGXXXDILTFPE-BBQUYGAISA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2'R,6'R,9'R)-N-{4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}dispiro[cyclohexane-1,4'-[3,5,7,10,12]pentaoxatricyclo[7.3.0.0^2,^6]dodecane-11',1''-cyclohexane]-8'-carboxamide
• IUPAC传统名: (1'S,2'R,6'R,9'R)-N-{4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}dispiro[cyclohexane-1,4'-[3,5,7,10,12]pentaoxatricyclo[7.3.0.0^2,^6]dodecane-11',1''-cyclohexane]-8'-carboxamide

登记号

• PubChem SID: 164244646
• PubChem CID: 16397175

理论计算性质

• Acid pKa: 6.767336
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 4.5465803
• LogD (pH = 7.4): 4.0161443
• Log P: 4.5667725
• 摩尔折射率: 143.4688 cm^3
• 极化性: 57.335682 Å^3
• 极化表面积: 134.31 Å^2
• 可自由旋转的化学键: 4
• 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