(3S,4S)-1-(7-fluoro-3-methyl-1H-indole-2-carbonyl)-4-methylpiperidine-3,4-diol

• ChemBase编号: 559078
• 分子式: C16H19FN2O3
• 平均质量: 306.3320632
• 单一同位素质量: 306.1379707
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)C(=O)c1[nH]c2c(c1C)cccc2F
• InChI: InChI=1S/C16H19FN2O3/c1-9-10-4-3-5-11(17)14(10)18-13(9)15(21)19-7-6-16(2,22)12(20)8-19/h3-5,12,18,20,22H,6-8H2,1-2H3/t12-,16-/m0/s1
• InChIKey: VYQJVRGRAAFDDX-LRDDRELGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(7-fluoro-3-methyl-1H-indole-2-carbonyl)-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-(7-fluoro-3-methyl-1H-indole-2-carbonyl)-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1-[(7-fluoro-3-methyl-1H-indol-2-yl)carbonyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 11.819411
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.85446596
• LogD (pH = 7.4): 0.8544517
• Log P: 0.85446626
• 摩尔折射率: 80.611 cm^3
• 极化性: 31.381645 Å^3
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.11
• LOG S: -2.65
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 1