(3S,4S)-1-{5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-methylpiperidine-3,4-diol

• ChemBase编号: 357787
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: N1(C(=O)c2cc3c(nc2)CCC3)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)C(=O)c1cnc2c(c1)CCC2
• InChI: InChI=1S/C15H20N2O3/c1-15(20)5-6-17(9-13(15)18)14(19)11-7-10-3-2-4-12(10)16-8-11/h7-8,13,18,20H,2-6,9H2,1H3/t13-,15-/m0/s1
• InChIKey: KYRXOACPGZDERW-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-{5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylcarbonyl)-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466089
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.19875048
• LogD (pH = 7.4): -0.15705195
• Log P: -0.1564911
• 摩尔折射率: 74.6899 cm^3
• 极化性: 28.49855 Å^3
• 极化表面积: 73.66 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: -0.23
• LOG S: -2.33
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 1