(1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol

• ChemBase编号: 5944
• 分子式: C15H29NO4
• 平均质量: 287.39506
• 单一同位素质量: 287.20965841
• SMILES: [C@H]1(NCCCCCCCC)[C@H](O)[C@@H](O)[C@H](O)C(=C1)CO
• Canonical SMILES: CCCCCCCCN[C@@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3/t12-,13-,14+,15+/m1/s1
• InChIKey: UPZUHYMBTUUPML-KBXIAJHMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol
• IUPAC传统名: (1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol
• 别名: (1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol

登记号

• PubChem SID: 160969369; 99444792
• PubChem CID: 9817381

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): -2.385329
• LogD (pH = 7.4): -0.70227444
• Log P: 0.39633828
• 摩尔折射率: 78.935 cm^3
• 极化性: 31.401974 Å^3
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 12.830468

ALOGPS 2.1

• Log P: 0.95
• LOG S: -1.4
• 溶解度: 1.13e+01 g/l

详细说明

DrugBank - DB08321

Drug information: experimental