(3aR,6aR)-2-[(3-chloro-4-methoxyphenyl)methyl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 522990
• Molecular Formular: C16H21ClN2O5S
• Molecular Mass: 388.86634
• Monoisotopic Mass: 388.08597046
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1cc(c(cc1)OC)Cl)C(=O)O
• Canonical SMILES: COc1ccc(cc1Cl)CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C16H21ClN2O5S/c1-24-14-4-3-11(5-13(14)17)6-18-7-12-8-19(25(2,22)23)10-16(12,9-18)15(20)21/h3-5,12H,6-10H2,1-2H3,(H,20,21)/t12-,16-/m1/s1
• InChIKey: YIWLYXOMRCURDQ-MLGOLLRUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.813372
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.385148
• LogD (pH = 7.4): -2.4902098
• Log P: -2.385648
• Molar Refractivity: 93.4105 cm^3
• Polarizability: 37.33328 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.65
• LOG S: -5.51
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4