(2R,3S,4R,5R,6E)-3,4,5-trihydroxy-N-[(3R,6R)-6-hydroxy-2-oxoazepan-3-yl]-2-methoxy-8,8-dimethylnon-6-enamide

• ChemBase编号: 3077
• 分子式: C18H32N2O7
• 平均质量: 388.45588
• 单一同位素质量: 388.22095137
• SMILES: CO[C@H]([C@@H](O)[C@H](O)[C@H](O)/C=C/C(C)(C)C)C(=O)N[C@@H]1CC[C@@H](O)CNC1=O
• Canonical SMILES: CO[C@H]([C@H]([C@@H]([C@@H](/C=C/C(C)(C)C)O)O)O)C(=O)N[C@@H]1CC[C@H](CNC1=O)O
• InChI: InChI=1S/C18H32N2O7/c1-18(2,3)8-7-12(22)13(23)14(24)15(27-4)17(26)20-11-6-5-10(21)9-19-16(11)25/h7-8,10-15,21-24H,5-6,9H2,1-4H3,(H,19,25)(H,20,26)/b8-7+/t10-,11-,12-,13-,14+,15-/m1/s1
• InChIKey: FVBBTOIQETYGOA-JTPZDHBBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4R,5R,6E)-3,4,5-trihydroxy-N-[(3R,6R)-6-hydroxy-2-oxoazepan-3-yl]-2-methoxy-8,8-dimethylnon-6-enamide
• IUPAC传统名: (2R,3S,4R,5R,6E)-3,4,5-trihydroxy-N-[(3R,6R)-6-hydroxy-2-oxoazepan-3-yl]-2-methoxy-8,8-dimethylnon-6-enamide
• 别名: (E)-(2r,3r,4s,5r)-3,4,5-Trihydroxy-2-Methoxy-8,8-Dimethyl-Non-6-Enoic Acid ((3s,6r)-6-Hydroxy-2-Oxo-Azepan-3-Yl)-Amide

登记号

• PubChem SID: 160966521; 46507692
• PubChem CID: 46936660

理论计算性质

JChem

• Acid pKa: 12.151632
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): -1.6281272
• LogD (pH = 7.4): -1.6281341
• Log P: -1.6281271
• 摩尔折射率: 97.962 cm^3
• 极化性: 38.6366 Å^3
• 极化表面积: 148.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -0.69
• LOG S: -1.55
• 溶解度: 1.09e+01 g/l

详细说明

DrugBank - DB03396

Drug information: experimental