6-({4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}methyl)pyridine-2-carboxylic acid

• ChemBase编号: 431620
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: N1([C@@H]2[C@@H](O)COC2)CCN(Cc2nc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C16H23N3O4/c20-15-11-23-10-14(15)19-6-2-5-18(7-8-19)9-12-3-1-4-13(17-12)16(21)22/h1,3-4,14-15,20H,2,5-11H2,(H,21,22)/t14-,15-/m0/s1
• InChIKey: TXJLJXDFQKKTIV-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 6-({4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}methyl)pyridine-2-carboxylic acid
• IUPAC传统名: 6-({4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}methyl)pyridine-2-carboxylic acid
• 别名: 6-({4-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-1,4-diazepan-1-yl}methyl)pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.566607
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.8187256
• LogD (pH = 7.4): -2.8300858
• Log P: -2.7980347
• 摩尔折射率: 84.4285 cm^3
• 极化性: 33.12291 Å^3
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.64
• LOG S: -1.0
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 4