(3S)-3-hydroxy-1-methyl-2,3,5,6-tetrahydro-1H-indole-5,6-dione

• ChemBase编号: 4990
• 分子式: C9H9NO3
• 平均质量: 179.17266
• 单一同位素质量: 179.05824315
• SMILES: C1N(C)C2=CC(=O)C(=O)C=C2[C@@H]1O
• Canonical SMILES: O[C@@H]1CN(C2=CC(=O)C(=O)C=C12)C
• InChI: InChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,13H,4H2,1H3/t9-/m1/s1
• InChIKey: RPHLQSHHTJORHI-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-hydroxy-1-methyl-2,3,5,6-tetrahydro-1H-indole-5,6-dione
• IUPAC传统名: (3S)-3-hydroxy-1-methyl-2,3-dihydroindole-5,6-dione
• 别名: (3S)-3-hydroxy-1-methyl-2,3-dihydro-1H-indole-5,6-dione

登记号

• PubChem SID: 99443810; 160968422
• PubChem CID: 23270857

理论计算性质

JChem

• Acid pKa: 14.092155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3232714
• LogD (pH = 7.4): -0.31320494
• Log P: -0.31307498
• 摩尔折射率: 48.556 cm^3
• 极化性: 17.325603 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.08
• LOG S: -0.42
• 溶解度: 6.80e+01 g/l

详细说明

DrugBank - DB07339

Drug information: experimental