2-(2-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 559016
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: N1(C[C@H]2[C@H](N(CC2)C)C1)Cc1c(OCC(=O)O)cccc1
• Canonical SMILES: OC(=O)COc1ccccc1CN1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C16H22N2O3/c1-17-7-6-12-8-18(10-14(12)17)9-13-4-2-3-5-15(13)21-11-16(19)20/h2-5,12,14H,6-11H2,1H3,(H,19,20)/t12-,14+/m0/s1
• InChIKey: RNHVIJWOQOCQTF-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.336828
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6975374
• LogD (pH = 7.4): -1.528589
• Log P: -1.5309119
• 摩尔折射率: 80.419 cm^3
• 极化性: 31.524658 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -3.83
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5