(3aS,6aS)-2-(2-hydroxyethyl)-5-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 613542
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: [C@]12([C@@H](CN(C1)Cc1c(n[nH]c1)c1ccc(cc1)C)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1c[nH]nc1c1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C20H26N4O3/c1-14-2-4-15(5-3-14)18-16(8-21-22-18)9-24-11-17-10-23(6-7-25)12-20(17,13-24)19(26)27/h2-5,8,17,25H,6-7,9-13H2,1H3,(H,21,22)(H,26,27)/t17-,20-/m1/s1
• InChIKey: BNOYUDKCHFJCEM-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(2-hydroxyethyl)-5-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(2-hydroxyethyl)-5-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(2-hydroxyethyl)-5-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.636272
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.4962785
• LogD (pH = 7.4): -1.8180736
• Log P: -1.4387958
• Molar Refractivity: 104.0554 cm^3
• Polarizability: 40.982407 Å^3
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.88
• LOG S: -5.58
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 6