2-(2-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-4-(pyrimidin-5-yl)phenoxy)acetic acid

• ChemBase编号: 344656
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(cc(c2cncnc2)ccc1OCC(=O)O)CN1CC2N(CC1)CCC2
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCN2C(C1)CCC2)c1cncnc1
• InChI: InChI=1S/C20H24N4O3/c25-20(26)13-27-19-4-3-15(17-9-21-14-22-10-17)8-16(19)11-23-6-7-24-5-1-2-18(24)12-23/h3-4,8-10,14,18H,1-2,5-7,11-13H2,(H,25,26)
• InChIKey: KEJSPQUYRBXUQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-4-(pyrimidin-5-yl)phenoxy)acetic acid
• IUPAC传统名: 2-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}-4-(pyrimidin-5-yl)phenoxyacetic acid
• 别名: [2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylmethyl)-4-pyrimidin-5-ylphenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.3851562
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4623668
• LogD (pH = 7.4): -1.4620149
• Log P: -1.4604303
• 摩尔折射率: 102.2103 cm^3
• 极化性: 40.678825 Å^3
• 极化表面积: 78.79 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: 7
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.93
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6