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

• ChemBase ID: 364147
• Molecular Formular: C17H24N2O5S
• Molecular Mass: 368.44786
• Monoisotopic Mass: 368.14059288
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)Cc1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)CC)C(=O)O
• InChI: InChI=1S/C17H24N2O5S/c1-3-25(22,23)19-10-14-9-18(11-17(14,12-19)16(20)21)8-13-6-4-5-7-15(13)24-2/h4-7,14H,3,8-12H2,1-2H3,(H,20,21)/t14-,17-/m0/s1
• InChIKey: GJYWQZSVKMKRSP-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -2.4836683
• LogD (pH = 7.4): -2.5185835
• Log P: -2.4839187
• Molar Refractivity: 93.4781 cm^3
• Polarizability: 37.21532 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.0124202
• H Acceptors: 6

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.64
• LOG S: -5.36
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6