5-({3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}methyl)-2-hydroxybenzoic acid

• ChemBase编号: 586566
• 分子式: C15H22N2O4
• 平均质量: 294.34618
• 单一同位素质量: 294.15795719
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CC(CC1)(CN(C)C)O)O
• Canonical SMILES: CN(CC1(O)CCN(C1)Cc1ccc(c(c1)C(=O)O)O)C
• InChI: InChI=1S/C15H22N2O4/c1-16(2)9-15(21)5-6-17(10-15)8-11-3-4-13(18)12(7-11)14(19)20/h3-4,7,18,21H,5-6,8-10H2,1-2H3,(H,19,20)
• InChIKey: JTMZMUXSRZJHKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}methyl)-2-hydroxybenzoic acid
• IUPAC传统名: 5-({3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}methyl)-2-hydroxybenzoic acid
• 别名: 5-({3-[(dimethylamino)methyl]-3-hydroxy-1-pyrrolidinyl}methyl)-2-hydroxybenzoic acid

理论计算性质

JChem

• Acid pKa: 2.2746134
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.9227836
• LogD (pH = 7.4): -1.7097183
• Log P: -1.6490088
• 摩尔折射率: 80.6054 cm^3
• 极化性: 30.950977 Å^3
• 极化表面积: 84.24 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: 3
• Log P: 0.9
• LOG S: -1.53
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 5