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

• ChemBase ID: 770773
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-4-(pyridin-2-yl)phenoxy)acetic acid
• IUPAC Traditional name: 2-{[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-4-(pyridin-2-yl)phenoxyacetic acid
• Synonyms: (2-{[(3aS*,6aS*)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]methyl}-4-pyridin-2-ylphenoxy)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1694956
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8959219
• LogD (pH = 7.4): -0.7136826
• Log P: -0.71595186
• Molar Refractivity: 103.0263 cm^3
• Polarizability: 41.573486 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.83
• LOG S: -4.66
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6