2-[5-({3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}methyl)-2-methoxyphenoxy]acetic acid

• ChemBase编号: 519620
• 分子式: C17H26N2O5
• 平均质量: 338.39874
• 单一同位素质量: 338.18417194
• SMILES: C1(CN(Cc2cc(OCC(=O)O)c(cc2)OC)CC1)(CN(C)C)O
• Canonical SMILES: COc1ccc(cc1OCC(=O)O)CN1CCC(C1)(O)CN(C)C
• InChI: InChI=1S/C17H26N2O5/c1-18(2)11-17(22)6-7-19(12-17)9-13-4-5-14(23-3)15(8-13)24-10-16(20)21/h4-5,8,22H,6-7,9-12H2,1-3H3,(H,20,21)
• InChIKey: WNKAEAOYGRUETA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-({3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}methyl)-2-methoxyphenoxy]acetic acid
• IUPAC传统名: 5-({3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}methyl)-2-methoxyphenoxyacetic acid
• 别名: [5-({3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}methyl)-2-methoxyphenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.1244113
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.6181195
• LogD (pH = 7.4): -2.524473
• Log P: -2.4834776
• 摩尔折射率: 90.3793 cm^3
• 极化性: 35.420727 Å^3
• 极化表面积: 82.47 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: 7
• 质子供体: 2
• Log P: 0.0
• LOG S: -3.74
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 8