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

• ChemBase ID: 496753
• Molecular Formular: C16H21ClN2O4S
• Molecular Mass: 372.86694
• Monoisotopic Mass: 372.09105584
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)Cc1cc(Cl)ccc1)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1cccc(c1)Cl)C(=O)O
• InChI: InChI=1S/C16H21ClN2O4S/c1-2-24(22,23)19-9-13-8-18(10-16(13,11-19)15(20)21)7-12-4-3-5-14(17)6-12/h3-6,13H,2,7-11H2,1H3,(H,20,21)/t13-,16-/m0/s1
• InChIKey: YKAPPOJTNZWGER-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0925817
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.717603
• LogD (pH = 7.4): -1.781414
• Log P: -1.71863
• Molar Refractivity: 91.8197 cm^3
• Polarizability: 36.588966 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.31
• LOG S: -5.96
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4