3-{[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}benzoic acid

• ChemBase编号: 652843
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: [C@H]1([C@H](CN(C1)Cc1cc(C(=O)O)ccc1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C16H22N2O3/c19-15-11-17(10-14(15)18-6-1-2-7-18)9-12-4-3-5-13(8-12)16(20)21/h3-5,8,14-15,19H,1-2,6-7,9-11H2,(H,20,21)/t14-,15-/m0/s1
• InChIKey: YPDLRMJOEQUUEV-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 3-{[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}benzoic acid
• 别名: 3-{[(3'S*,4'S*)-4'-hydroxy-1,3'-bipyrrolidin-1'-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.392919
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5898838
• LogD (pH = 7.4): -1.4804728
• Log P: -1.4808233
• 摩尔折射率: 81.0807 cm^3
• 极化性: 31.440002 Å^3
• 极化表面积: 64.01 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: 5
• 质子供体: 2
• Log P: 0.62
• LOG S: -1.85
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4