(3S,4S)-1-(3-ethyl-1H-indole-2-carbonyl)-4-methylpiperidine-3,4-diol

• ChemBase编号: 840075
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)N1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C17H22N2O3/c1-3-11-12-6-4-5-7-13(12)18-15(11)16(21)19-9-8-17(2,22)14(20)10-19/h4-7,14,18,20,22H,3,8-10H2,1-2H3/t14-,17-/m0/s1
• InChIKey: RDGBQPUKLKTMAW-YOEHRIQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.130803
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1563329
• LogD (pH = 7.4): 1.1563323
• Log P: 1.156333
• 摩尔折射率: 84.9956 cm^3
• 极化性: 33.5321 Å^3
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.36
• LOG S: -1.71
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 2