(3S,4R)-1-(2,3-dimethyl-1H-indole-5-carbonyl)-4-methylpiperidine-3,4-diol

• ChemBase编号: 698599
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1(C(=O)c2cc3c(c([nH]c3cc2)C)C)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C17H22N2O3/c1-10-11(2)18-14-5-4-12(8-13(10)14)16(21)19-7-6-17(3,22)15(20)9-19/h4-5,8,15,18,20,22H,6-7,9H2,1-3H3/t15-,17+/m0/s1
• InChIKey: JRQCLYZREBSBBZ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,3-dimethyl-1H-indole-5-carbonyl)-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-(2,3-dimethyl-1H-indole-5-carbonyl)-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.465995
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.9913244
• LogD (pH = 7.4): 0.9913241
• Log P: 0.99132454
• 摩尔折射率: 85.6668 cm^3
• 极化性: 33.44535 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: 0.66
• LOG S: -1.97
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 1