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

• ChemBase编号: 588323
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(cc(ccc1OCC(=O)O)c1cnccc1)CN1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)Cc1cc(ccc1OCC(=O)O)c1cccnc1
• InChI: InChI=1S/C20H24N2O4/c1-25-13-15-6-8-22(11-15)12-18-9-16(17-3-2-7-21-10-17)4-5-19(18)26-14-20(23)24/h2-5,7,9-10,15H,6,8,11-14H2,1H3,(H,23,24)
• InChIKey: FPJHEQADUFNGAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4140906
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0917963
• LogD (pH = 7.4): -1.0560309
• Log P: -1.0513653
• 摩尔折射率: 98.7215 cm^3
• 极化性: 39.61793 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -4.81
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 8