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

• ChemBase ID: 581464
• Molecular Formular: C18H26N2O5S
• Molecular Mass: 382.47444
• Monoisotopic Mass: 382.15624294
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)Cc1c(cc(cc1)OC)C)C(=O)O
• Canonical SMILES: COc1ccc(c(c1)C)CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)CC)C(=O)O
• InChI: InChI=1S/C18H26N2O5S/c1-4-26(23,24)20-10-15-9-19(11-18(15,12-20)17(21)22)8-14-5-6-16(25-3)7-13(14)2/h5-7,15H,4,8-12H2,1-3H3,(H,21,22)/t15-,18-/m0/s1
• InChIKey: HNYVPPQRZSIRMM-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9861543
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9723938
• LogD (pH = 7.4): -1.9865298
• Log P: -1.9720694
• Molar Refractivity: 98.5193 cm^3
• Polarizability: 38.972733 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: 2.1
• LOG S: -5.85
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 5