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

• ChemBase编号: 545208
• 分子式: C15H20ClNO4
• 平均质量: 313.7766
• 单一同位素质量: 313.10808581
• SMILES: c1(CN2CC(CC2)COC)c(OCC(=O)O)ccc(c1)Cl
• Canonical SMILES: COCC1CCN(C1)Cc1cc(Cl)ccc1OCC(=O)O
• InChI: InChI=1S/C15H20ClNO4/c1-20-9-11-4-5-17(7-11)8-12-6-13(16)2-3-14(12)21-10-15(18)19/h2-3,6,11H,4-5,7-10H2,1H3,(H,18,19)
• InChIKey: SEYWYJGIBCSRMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3058712
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.87247545
• LogD (pH = 7.4): -0.9352068
• Log P: -0.87289053
• 摩尔折射率: 80.547 cm^3
• 极化性: 31.489647 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -4.77
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7