2-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

• ChemBase编号: 631703
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)O)N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)c1nc2CCCc2cc1C(=O)O
• InChI: InChI=1S/C15H20N2O4/c1-15(21)5-6-17(8-12(15)18)13-10(14(19)20)7-9-3-2-4-11(9)16-13/h7,12,18,21H,2-6,8H2,1H3,(H,19,20)/t12-,15+/m0/s1
• InChIKey: UWHVLCJCYCRCMO-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• 别名: 2-[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.658591
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2290354
• LogD (pH = 7.4): -1.5790654
• Log P: -1.2234136
• 摩尔折射率: 77.8164 cm^3
• 极化性: 29.170708 Å^3
• 极化表面积: 93.89 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: 5
• 质子供体: 3
• Log P: 0.54
• LOG S: -1.79
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 2