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

• ChemBase编号: 770773
• 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](N(CC2)C)C1
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1C[C@@H]2[C@H](C1)CCN2C)c1ccccn1
• InChI: InChI=1S/C21H25N3O3/c1-23-9-7-16-11-24(13-19(16)23)12-17-10-15(18-4-2-3-8-22-18)5-6-20(17)27-14-21(25)26/h2-6,8,10,16,19H,7,9,11-14H2,1H3,(H,25,26)/t16-,19+/m0/s1
• InChIKey: MPUDHJRGSBCZCO-QFBILLFUSA-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}-4-(pyridin-2-yl)phenoxy)acetic acid
• IUPAC传统名: 2-{[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-4-(pyridin-2-yl)phenoxyacetic acid
• 别名: (2-{[(3aS*,6aS*)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]methyl}-4-pyridin-2-ylphenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.1694956
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8959219
• LogD (pH = 7.4): -0.7136826
• Log P: -0.71595186
• 摩尔折射率: 103.0263 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: 0.83
• LOG S: -4.66
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6