(3aR,6aR)-2-[(4-chlorophenyl)methanesulfonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 440031
• Molecular Formular: C14H17ClN2O4S
• Molecular Mass: 344.81378
• Monoisotopic Mass: 344.05975571
• SMILES: S(=O)(=O)(N1C[C@]2([C@@H](C1)CNC2)C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CS(=O)(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)O
• InChI: InChI=1S/C14H17ClN2O4S/c15-12-3-1-10(2-4-12)7-22(20,21)17-6-11-5-16-8-14(11,9-17)13(18)19/h1-4,11,16H,5-9H2,(H,18,19)/t11-,14-/m1/s1
• InChIKey: YBIJCZUZZSDJOX-BXUZGUMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-[(4-chlorophenyl)methanesulfonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-[(4-chlorophenyl)methanesulfonyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-[(4-chlorobenzyl)sulfonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8154764
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2056034
• LogD (pH = 7.4): -2.2049448
• Log P: -2.2049122
• Molar Refractivity: 81.7764 cm^3
• Polarizability: 32.93459 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.68
• LOG S: -5.22
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3