2-[2-({[(3S,4R)-4-hydroxyoxolan-3-yl](methyl)amino}methyl)-4-(thiophen-3-yl)phenoxy]acetic acid

• ChemBase编号: 735015
• 分子式: C18H21NO5S
• 平均质量: 363.42804
• 单一同位素质量: 363.11404378
• SMILES: c1(CN([C@@H]2[C@@H](O)COC2)C)cc(c2cscc2)ccc1OCC(=O)O
• Canonical SMILES: OC(=O)COc1ccc(cc1CN([C@H]1COC[C@@H]1O)C)c1cscc1
• InChI: InChI=1S/C18H21NO5S/c1-19(15-8-23-9-16(15)20)7-14-6-12(13-4-5-25-11-13)2-3-17(14)24-10-18(21)22/h2-6,11,15-16,20H,7-10H2,1H3,(H,21,22)/t15-,16-/m0/s1
• InChIKey: GNRSVWADOYWNGX-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[(3S,4R)-4-hydroxyoxolan-3-yl](methyl)amino}methyl)-4-(thiophen-3-yl)phenoxy]acetic acid
• IUPAC传统名: 2-({[(3S,4R)-4-hydroxyoxolan-3-yl](methyl)amino}methyl)-4-(thiophen-3-yl)phenoxyacetic acid
• 别名: [2-{[[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl](methyl)amino]methyl}-4-(3-thienyl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.9335668
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8061096
• LogD (pH = 7.4): -1.0139259
• Log P: -0.80794454
• 摩尔折射率: 94.0977 cm^3
• 极化性: 37.960613 Å^3
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.64
• LOG S: -5.32
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 7