(3aR,6aR)-2-(2-chlorobenzoyl)-5-cyclobutanecarbonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 585910
• Molecular Formular: C19H21ClN2O4
• Molecular Mass: 376.83404
• Monoisotopic Mass: 376.11898484
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(Cl)cccc3)C1)CN(C2)C(=O)C1CCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1ccccc1Cl)C(=O)O)C1CCC1
• InChI: InChI=1S/C19H21ClN2O4/c20-15-7-2-1-6-14(15)17(24)22-9-13-8-21(16(23)12-4-3-5-12)10-19(13,11-22)18(25)26/h1-2,6-7,12-13H,3-5,8-11H2,(H,25,26)/t13-,19-/m1/s1
• InChIKey: XGZVSUZNIJVFKS-BFUOFWGJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0396037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.111889526
• LogD (pH = 7.4): -1.5525192
• Log P: 1.5834093
• Molar Refractivity: 95.6756 cm^3
• Polarizability: 36.780834 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.75
• LOG S: -3.44
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3