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

• ChemBase编号: 791340
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c1(CN([C@@H]2[C@@H](O)COC2)C)cc(c2ncccc2)ccc1OCC(=O)O
• Canonical SMILES: OC(=O)COc1ccc(cc1CN([C@H]1COC[C@@H]1O)C)c1ccccn1
• InChI: InChI=1S/C19H22N2O5/c1-21(16-10-25-11-17(16)22)9-14-8-13(15-4-2-3-7-20-15)5-6-18(14)26-12-19(23)24/h2-8,16-17,22H,9-12H2,1H3,(H,23,24)/t16-,17-/m0/s1
• InChIKey: YXQPWJUXQFVNQW-IRXDYDNUSA-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-(pyridin-2-yl)phenoxy]acetic acid
• IUPAC传统名: 2-({[(3S,4R)-4-hydroxyoxolan-3-yl](methyl)amino}methyl)-4-(pyridin-2-yl)phenoxyacetic acid
• 别名: (2-{[[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl](methyl)amino]methyl}-4-pyridin-2-ylphenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.1843872
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4882098
• LogD (pH = 7.4): -1.6870402
• Log P: -1.4740703
• 摩尔折射率: 94.463 cm^3
• 极化性: 38.40169 Å^3
• 极化表面积: 92.12 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: 7
• 质子供体: 2
• Log P: 0.61
• LOG S: -4.4
• 极化表面积: 92.12 Å^2
• 可自由旋转的化学键: 7