(3aS,6aS)-2-[(4-chlorophenyl)methyl]-5-cyclobutanecarbonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 524471
• Molecular Formular: C19H23ClN2O3
• Molecular Mass: 362.85052
• Monoisotopic Mass: 362.13972029
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)Cc1ccc(Cl)cc1)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCC1)C(=O)O
• InChI: InChI=1S/C19H23ClN2O3/c20-16-6-4-13(5-7-16)8-21-9-15-10-22(17(23)14-2-1-3-14)12-19(15,11-21)18(24)25/h4-7,14-15H,1-3,8-12H2,(H,24,25)/t15-,19-/m0/s1
• InChIKey: AEKVOLPORZXXCM-KXBFYZLASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.38993
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5011331
• LogD (pH = 7.4): -0.52073485
• Log P: -0.49986345
• Molar Refractivity: 95.3465 cm^3
• Polarizability: 37.22373 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: 2.61
• LOG S: -4.08
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4