(3aR,6aR)-2-(3-methylbenzenesulfonyl)-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 634071
• Molecular Formular: C17H22N2O4S
• Molecular Mass: 350.43258
• Monoisotopic Mass: 350.13002819
• SMILES: S(=O)(=O)(N1C[C@]2([C@@H](C1)CN(C2)CC=C)C(=O)O)c1cc(ccc1)C
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)c1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C17H22N2O4S/c1-3-7-18-9-14-10-19(12-17(14,11-18)16(20)21)24(22,23)15-6-4-5-13(2)8-15/h3-6,8,14H,1,7,9-12H2,2H3,(H,20,21)/t14-,17-/m1/s1
• InChIKey: JEVPKTCCJXCICU-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-(3-methylbenzenesulfonyl)-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-(3-methylbenzenesulfonyl)-5-(prop-2-en-1-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-allyl-5-[(3-methylphenyl)sulfonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.924457
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1995931
• LogD (pH = 7.4): -1.2469577
• Log P: -1.2003748
• Molar Refractivity: 91.8828 cm^3
• Polarizability: 36.1509 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.81
• LOG S: -6.22
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4