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

• ChemBase编号: 787467
• 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@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)c1nc2CCCc2cc1C(=O)O
• InChI: InChI=1S/C15H20N2O4/c18-8-10-4-5-17(7-13(10)19)14-11(15(20)21)6-9-2-1-3-12(9)16-14/h6,10,13,18-19H,1-5,7-8H2,(H,20,21)/t10-,13-/m1/s1
• InChIKey: DBLRBFNUANUBQO-ZWNOBZJWSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -1.1
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 3
• Log P: -0.27

JChem

• 摩尔折射率: 78.1618 cm^3
• 极化性: 29.170713 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 2.6593807
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3921686
• LogD (pH = 7.4): -1.7412286
• Log P: -1.3865662