(3aR,6aR)-2-(3-chloro-2-fluorobenzoyl)-5-(cyclobutylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 640783
• Molecular Formular: C19H22ClFN2O3
• Molecular Mass: 380.8409832
• Monoisotopic Mass: 380.13029847
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(c(Cl)ccc3)F)C1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C(=O)c1cccc(c1F)Cl)CC1CCC1
• InChI: InChI=1S/C19H22ClFN2O3/c20-15-6-2-5-14(16(15)21)17(24)23-9-13-8-22(7-12-3-1-4-12)10-19(13,11-23)18(25)26/h2,5-6,12-13H,1,3-4,7-11H2,(H,25,26)/t13-,19-/m1/s1
• InChIKey: ZYHZVXUIKBYXRD-BFUOFWGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-(3-chloro-2-fluorobenzoyl)-5-(cyclobutylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-(3-chloro-2-fluorobenzoyl)-5-(cyclobutylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-(3-chloro-2-fluorobenzoyl)-5-(cyclobutylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.127511
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2323195
• LogD (pH = 7.4): -0.23131175
• Log P: -0.23103687
• Molar Refractivity: 96.1636 cm^3
• Polarizability: 36.783806 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.31
• LOG S: -3.95
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4