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

• ChemBase编号: 850192
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: N1(C[C@@H]([C@H](C1)O)N(C)C)Cc1cc(C(=O)O)ccc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)Cc1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C14H20N2O3/c1-15(2)12-8-16(9-13(12)17)7-10-4-3-5-11(6-10)14(18)19/h3-6,12-13,17H,7-9H2,1-2H3,(H,18,19)/t12-,13-/m0/s1
• InChIKey: PUEBWYHBHSRIHX-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4549723
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9619738
• LogD (pH = 7.4): -1.8887647
• Log P: -1.8858575
• 摩尔折射率: 73.5397 cm^3
• 极化性: 28.486654 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: 0.21
• LOG S: -1.31
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4