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

• ChemBase编号: 848301
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(CN([C@@H]2[C@@H](O)COC2)C)cc(c2ncccn2)ccc1OCC(=O)O
• Canonical SMILES: OC(=O)COc1ccc(cc1CN([C@H]1COC[C@@H]1O)C)c1ncccn1
• InChI: InChI=1S/C18H21N3O5/c1-21(14-9-25-10-15(14)22)8-13-7-12(18-19-5-2-6-20-18)3-4-16(13)26-11-17(23)24/h2-7,14-15,22H,8-11H2,1H3,(H,23,24)/t14-,15-/m0/s1
• InChIKey: OMRLXYUGUWUDGI-GJZGRUSLSA-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-(pyrimidin-2-yl)phenoxy]acetic acid
• IUPAC传统名: 2-({[(3S,4R)-4-hydroxyoxolan-3-yl](methyl)amino}methyl)-4-(pyrimidin-2-yl)phenoxyacetic acid
• 别名: (2-{[[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl](methyl)amino]methyl}-4-pyrimidin-2-ylphenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.0737765
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.1219463
• LogD (pH = 7.4): -2.3591833
• Log P: -2.1213489
• 摩尔折射率: 103.9311 cm^3
• 极化性: 36.871956 Å^3
• 极化表面积: 105.01 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: 8
• 质子供体: 2
• Log P: 0.65
• LOG S: -4.45
• 极化表面积: 105.01 Å^2
• 可自由旋转的化学键: 7