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

• ChemBase编号: 744201
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(Cc2cc(c3ncccc3)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)c1ccccn1
• InChI: InChI=1S/C21H25N3O3/c1-23-9-17-12-24(13-18(17)10-23)11-16-8-15(19-4-2-3-7-22-19)5-6-20(16)27-14-21(25)26/h2-8,17-18H,9-14H2,1H3,(H,25,26)/t17-,18+
• InChIKey: GQUTZKSODXYXAR-HDICACEKSA-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-(pyridin-2-yl)phenoxy)acetic acid
• IUPAC传统名: 2-{[(3aR,6aS)-5-methyl-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}-4-(pyridin-2-yl)phenoxyacetic acid
• 别名: (2-{[(3aR*,6aS*)-5-methylhexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]methyl}-4-pyridin-2-ylphenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.1729329
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7681675
• LogD (pH = 7.4): -1.2937146
• Log P: -1.1530423
• 摩尔折射率: 103.3653 cm^3
• 极化性: 41.573486 Å^3
• 极化表面积: 65.9 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: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -4.92
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6