2-(1-{[3-(2-hydroxyethoxy)phenyl]methyl}pyrrolidin-3-yl)acetic acid

• ChemBase编号: 382770
• 分子式: C15H21NO4
• 平均质量: 279.33154
• 单一同位素质量: 279.14705816
• SMILES: N1(Cc2cc(OCCO)ccc2)CC(CC(=O)O)CC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(C1)CC(=O)O
• InChI: InChI=1S/C15H21NO4/c17-6-7-20-14-3-1-2-12(8-14)10-16-5-4-13(11-16)9-15(18)19/h1-3,8,13,17H,4-7,9-11H2,(H,18,19)
• InChIKey: LXZKKWQYJUELCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(2-hydroxyethoxy)phenyl]methyl}pyrrolidin-3-yl)acetic acid
• IUPAC传统名: (1-{[3-(2-hydroxyethoxy)phenyl]methyl}pyrrolidin-3-yl)acetic acid
• 别名: {1-[3-(2-hydroxyethoxy)benzyl]pyrrolidin-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.773559
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7745988
• LogD (pH = 7.4): -1.7725208
• Log P: -1.7698917
• 摩尔折射率: 75.6352 cm^3
• 极化性: 29.518532 Å^3
• 极化表面积: 70.0 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: 2
• Log P: 0.52
• LOG S: -3.75
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7