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

• ChemBase ID: 623594
• Molecular Formular: C18H26N2O5S
• Molecular Mass: 382.47444
• Monoisotopic Mass: 382.15624294
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccc(S(=O)(=O)C)cc1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(cc1)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C18H26N2O5S/c1-25-8-7-19-10-15-11-20(13-18(15,12-19)17(21)22)9-14-3-5-16(6-4-14)26(2,23)24/h3-6,15H,7-13H2,1-2H3,(H,21,22)/t15-,18-/m1/s1
• InChIKey: BQKALPZPEKUFFE-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.240921
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.1300278
• LogD (pH = 7.4): -2.7741668
• Log P: -2.772235
• Molar Refractivity: 99.3174 cm^3
• Polarizability: 39.402035 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.29
• LOG S: -3.81
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 7