6-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)pyridine-2-carboxylic acid

• ChemBase编号: 759659
• 分子式: C13H18N2O4
• 平均质量: 266.29302
• 单一同位素质量: 266.12665707
• SMILES: n1c(C(=O)O)cccc1CN([C@@H]1[C@@H](O)COC1)CC
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C13H18N2O4/c1-2-15(11-7-19-8-12(11)16)6-9-4-3-5-10(14-9)13(17)18/h3-5,11-12,16H,2,6-8H2,1H3,(H,17,18)/t11-,12-/m0/s1
• InChIKey: LQTFCHWFVUGCFM-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 6-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)pyridine-2-carboxylic acid
• IUPAC传统名: 6-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)pyridine-2-carboxylic acid
• 别名: 6-({ethyl[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]amino}methyl)pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.39006
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2576463
• LogD (pH = 7.4): -2.6813192
• Log P: -2.2553608
• 摩尔折射率: 68.2616 cm^3
• 极化性: 26.81378 Å^3
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.6
• LOG S: -0.63
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 5