(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-N-(1,3,4-thiadiazol-2-yl)pentanamide

• ChemBase编号: 224823
• 分子式: C26H41N3O3S
• 平均质量: 475.68704
• 单一同位素质量: 475.28686319
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@@H]3O)C[C@@H](CC4)O)C)CC2)CC[C@@H]1[C@@H](CCC(=O)Nc1scnn1)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)Nc1nncs1)C)C)O)C
• InChI: InChI=1S/C26H41N3O3S/c1-15(4-7-22(32)28-24-29-27-14-33-24)18-5-6-19-23-20(9-11-26(18,19)3)25(2)10-8-17(30)12-16(25)13-21(23)31/h14-21,23,30-31H,4-13H2,1-3H3,(H,28,29,32)/t15-,16+,17-,18-,19+,20+,21+,23+,25+,26-/m1/s1
• InChIKey: TUCRYXJEQMUOAT-JWZKXLIESA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-N-(1,3,4-thiadiazol-2-yl)pentanamide
• IUPAC传统名: (4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-N-(1,3,4-thiadiazol-2-yl)pentanamide

登记号

• PubChem SID: 164280733
• PubChem CID: 52994397

理论计算性质

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.345695
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.6068969
• LogD (pH = 7.4): 3.6064363
• Log P: 3.6069036
• 摩尔折射率: 132.3556 cm^3
• 极化性: 50.996704 Å^3
• 极化表面积: 95.34 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds