2-(2-{[(1R,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}-4-(thiophen-3-yl)phenoxy)acetic acid

• ChemBase编号: 338713
• 分子式: C20H23NO4S
• 平均质量: 373.46592
• 单一同位素质量: 373.13477922
• SMILES: N1(Cc2cc(c3cscc3)ccc2OCC(=O)O)C[C@H]2[C@H]([C@@H](C1)CC2)O
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1C[C@@H]2CC[C@H](C1)[C@@H]2O)c1cscc1
• InChI: InChI=1S/C20H23NO4S/c22-19(23)11-25-18-4-3-13(16-5-6-26-12-16)7-17(18)10-21-8-14-1-2-15(9-21)20(14)24/h3-7,12,14-15,20,24H,1-2,8-11H2,(H,22,23)/t14-,15+,20+
• InChIKey: UBJDWLMMFJOLQA-QVDMIQRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(1R,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}-4-(thiophen-3-yl)phenoxy)acetic acid
• IUPAC传统名: 2-{[(1R,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}-4-(thiophen-3-yl)phenoxyacetic acid
• 别名: [2-{[(8-syn)-8-hydroxy-3-azabicyclo[3.2.1]oct-3-yl]methyl}-4-(3-thienyl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.9861295
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.26017514
• LogD (pH = 7.4): -0.27341273
• Log P: -0.25346062
• 摩尔折射率: 100.1454 cm^3
• 极化性: 40.206993 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: 1.79
• LOG S: -5.52
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6