[(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-[(4-cyclopentyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-5-acetamidooxan-2-yl]methyl acetate

• ChemBase编号: 219701
• 分子式: C27H34N4O8S
• 平均质量: 574.64586
• 单一同位素质量: 574.20973507
• SMILES: c1(n(c(nn1)c1ccccc1)C1CCCC1)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Sc2nnc(n2C2CCCC2)c2ccccc2)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C27H34N4O8S/c1-15(32)28-22-24(38-18(4)35)23(37-17(3)34)21(14-36-16(2)33)39-26(22)40-27-30-29-25(19-10-6-5-7-11-19)31(27)20-12-8-9-13-20/h5-7,10-11,20-24,26H,8-9,12-14H2,1-4H3,(H,28,32)/t21-,22-,23-,24-,26+/m1/s1
• InChIKey: UXKUGZQSJSOUCD-YLLXKFEGSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-[(4-cyclopentyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-5-acetamidooxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-[(4-cyclopentyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-acetamidooxan-2-yl]methyl acetate

登记号

• PubChem SID: 164275611
• PubChem CID: 16409592

理论计算性质

• Acid pKa: 12.677507
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.043243
• LogD (pH = 7.4): 2.043277
• Log P: 2.0432794
• 摩尔折射率: 154.3316 cm^3
• 极化性: 57.379612 Å^3
• 极化表面积: 147.94 Å^2
• 可自由旋转的化学键: 12
• 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