(1R,2R,3S)-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol

• ChemBase编号: 1560
• 分子式: C7H13NO3
• 平均质量: 159.18302
• 单一同位素质量: 159.08954328
• SMILES: N[C@H]1C=C(CO)C[C@@H](O)[C@@H]1O
• Canonical SMILES: OCC1=C[C@@H]([C@H]([C@@H](C1)O)O)N
• InChI: InChI=1S/C7H13NO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1,5-7,9-11H,2-3,8H2/t5-,6+,7+/m0/s1
• InChIKey: BMZJPVSGERKRHP-RRKCRQDMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,3S)-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol
• IUPAC传统名: (1R,2R,3S)-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol
• 别名: 1-Amino-2,3-Dihydroxy-5-Hydroxymethyl Cyclohex-5-Ene

登记号

• PubChem SID: 160965017; 46506516
• PubChem CID: 46936215

理论计算性质

JChem

• Acid pKa: 13.433429
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -4.988802
• LogD (pH = 7.4): -3.4493725
• Log P: -2.2194197
• 摩尔折射率: 40.6753 cm^3
• 极化性: 16.079054 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.93
• LOG S: 0.26
• 溶解度: 2.93e+02 g/l

详细说明

DrugBank - DB01789

Drug information: experimental