2-(2-{[(3aR,6aS)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}-4-(pyrazin-2-yl)phenoxy)acetic acid

• ChemBase编号: 367769
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(Cc2cc(c3nccnc3)ccc2OCC(=O)O)C[C@@H]2[C@H](C1)CN(C2)C
• Canonical SMILES: CN1C[C@@H]2[C@H](C1)CN(C2)Cc1cc(ccc1OCC(=O)O)c1nccnc1
• InChI: InChI=1S/C20H24N4O3/c1-23-8-16-11-24(12-17(16)9-23)10-15-6-14(18-7-21-4-5-22-18)2-3-19(15)27-13-20(25)26/h2-7,16-17H,8-13H2,1H3,(H,25,26)/t16-,17+
• InChIKey: AYUJQXDTCZXQEY-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(3aR,6aS)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}-4-(pyrazin-2-yl)phenoxy)acetic acid
• IUPAC传统名: 2-{[(3aR,6aS)-5-methyl-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}-4-(pyrazin-2-yl)phenoxyacetic acid
• 别名: (2-{[(3aR*,6aS*)-5-methylhexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]methyl}-4-pyrazin-2-ylphenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.0662088
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.8971453
• LogD (pH = 7.4): -2.4906483
• Log P: -2.3767734
• 摩尔折射率: 101.2084 cm^3
• 极化性: 40.676292 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: 0.34
• LOG S: -4.25
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6