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

• ChemBase编号: 713575
• 分子式: C19H21NO4
• 平均质量: 327.37434
• 单一同位素质量: 327.14705816
• SMILES: C1(CN(Cc2c(OCC(=O)O)cccc2)CC1)(c1ccccc1)O
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCC(C1)(O)c1ccccc1
• InChI: InChI=1S/C19H21NO4/c21-18(22)13-24-17-9-5-4-6-15(17)12-20-11-10-19(23,14-20)16-7-2-1-3-8-16/h1-9,23H,10-14H2,(H,21,22)
• InChIKey: PZWDCQMGDAYAHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3732495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5913805
• LogD (pH = 7.4): -0.60580564
• Log P: -0.5900317
• 摩尔折射率: 90.5096 cm^3
• 极化性: 35.408722 Å^3
• 极化表面积: 70.0 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: 2
• Log P: 1.52
• LOG S: -4.96
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6