(3S,4R)-1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-4-methylpiperidine-3,4-diol

• ChemBase编号: 650365
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: Cc1ccn2c(c1)nc(c2C(=O)N1CC[C@@]([C@H](C1)O)(C)O)C
• InChI: InChI=1S/C16H21N3O3/c1-10-4-6-19-13(8-10)17-11(2)14(19)15(21)18-7-5-16(3,22)12(20)9-18/h4,6,8,12,20,22H,5,7,9H2,1-3H3/t12-,16+/m0/s1
• InChIKey: TYMZQEBNPAOAKQ-BLLLJJGKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)carbonyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.4660425
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.53996116
• LogD (pH = 7.4): -0.47029388
• Log P: -0.46932387
• 摩尔折射率: 83.778 cm^3
• 极化性: 31.251888 Å^3
• 极化表面积: 78.07 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: 4
• 质子供体: 2
• Log P: 0.56
• LOG S: -1.89
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 1