2-{2-[(3-methoxypyrrolidin-1-yl)methyl]-4-(pyridin-2-yl)phenoxy}acetic acid

• ChemBase编号: 339621
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(cc(c2ncccc2)ccc1OCC(=O)O)CN1CC(CC1)OC
• Canonical SMILES: COC1CCN(C1)Cc1cc(ccc1OCC(=O)O)c1ccccn1
• InChI: InChI=1S/C19H22N2O4/c1-24-16-7-9-21(12-16)11-15-10-14(17-4-2-3-8-20-17)5-6-18(15)25-13-19(22)23/h2-6,8,10,16H,7,9,11-13H2,1H3,(H,22,23)
• InChIKey: AQEZETQJYQQPQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3-methoxypyrrolidin-1-yl)methyl]-4-(pyridin-2-yl)phenoxy}acetic acid
• IUPAC传统名: 2-[(3-methoxypyrrolidin-1-yl)methyl]-4-(pyridin-2-yl)phenoxyacetic acid
• 别名: {2-[(3-methoxypyrrolidin-1-yl)methyl]-4-pyridin-2-ylphenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.2826881
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.80777127
• LogD (pH = 7.4): -0.8263442
• Log P: -0.7877957
• 摩尔折射率: 93.3659 cm^3
• 极化性: 37.777355 Å^3
• 极化表面积: 71.89 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: 1
• Log P: 0.75
• LOG S: -4.41
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 7