(3aS,6aS)-2-methanesulfonyl-5-(2-phenoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 792008
• Molecular Formular: C16H22N2O5S
• Molecular Mass: 354.42128
• Monoisotopic Mass: 354.12494281
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)C)C1)CN(C2)CCOc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)S(=O)(=O)C)CCOc1ccccc1
• InChI: InChI=1S/C16H22N2O5S/c1-24(21,22)18-10-13-9-17(11-16(13,12-18)15(19)20)7-8-23-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,19,20)/t13-,16-/m0/s1
• InChIKey: KNDPVFMHBMFTGW-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.834226
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.9173863
• LogD (pH = 7.4): -2.9372826
• Log P: -2.9174428
• Molar Refractivity: 88.0821 cm^3
• Polarizability: 35.389233 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.52
• LOG S: -5.15
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 5