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

• ChemBase编号: 486642
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1([C@@H]2[C@@H](O)COC2)CCN(Cc2c(C(=O)O)cccc2)CCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C17H24N2O4/c20-16-12-23-11-15(16)19-7-3-6-18(8-9-19)10-13-4-1-2-5-14(13)17(21)22/h1-2,4-5,15-16,20H,3,6-12H2,(H,21,22)/t15-,16-/m0/s1
• InChIKey: DGMSBNVBAIQLRD-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1157868
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1350093
• LogD (pH = 7.4): -2.0491736
• Log P: -2.0460167
• 摩尔折射率: 87.4796 cm^3
• 极化性: 33.986908 Å^3
• 极化表面积: 73.24 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: 6
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.69
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 4