(3aS,6aS)-2-(cyclopropylmethyl)-5-[(2,3-difluoro-4-methylphenyl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 389971
• Molecular Formular: C19H22F2N2O3
• Molecular Mass: 364.3863864
• Monoisotopic Mass: 364.15984901
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(C2)Cc1c(c(c(cc1)C)F)F)C(=O)O
• Canonical SMILES: O=C1N(CC2CC2)C[C@@]2([C@H]1CN(C2)Cc1ccc(c(c1F)F)C)C(=O)O
• InChI: InChI=1S/C19H22F2N2O3/c1-11-2-5-13(16(21)15(11)20)7-22-8-14-17(24)23(6-12-3-4-12)10-19(14,9-22)18(25)26/h2,5,12,14H,3-4,6-10H2,1H3,(H,25,26)/t14-,19-/m0/s1
• InChIKey: QWRNFCIBAQRRLI-LIRRHRJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(cyclopropylmethyl)-5-[(2,3-difluoro-4-methylphenyl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(cyclopropylmethyl)-5-[(2,3-difluoro-4-methylphenyl)methyl]-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(cyclopropylmethyl)-5-(2,3-difluoro-4-methylbenzyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1688175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6334261
• LogD (pH = 7.4): -0.68254066
• Log P: -0.6337916
• Molar Refractivity: 91.3595 cm^3
• Polarizability: 34.710182 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -4.08
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5