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

• ChemBase编号: 376803
• 分子式: C14H19NO4
• 平均质量: 265.30496
• 单一同位素质量: 265.13140809
• SMILES: N1(Cc2c(OCC(=O)O)cccc2)CC(CC1)OC
• Canonical SMILES: COC1CCN(C1)Cc1ccccc1OCC(=O)O
• InChI: InChI=1S/C14H19NO4/c1-18-12-6-7-15(9-12)8-11-4-2-3-5-13(11)19-10-14(16)17/h2-5,12H,6-10H2,1H3,(H,16,17)
• InChIKey: DQBATTMMVYEEJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4693685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5950578
• LogD (pH = 7.4): -1.6345413
• Log P: -1.5940341
• 摩尔折射率: 70.7586 cm^3
• 极化性: 27.7535 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -3.57
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6