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

• ChemBase ID: 466496
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)Cc1ncccc1C)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1ncccc1C)C(=O)O
• InChI: InChI=1S/C16H23N3O4S/c1-3-24(22,23)19-8-13-7-18(10-16(13,11-19)15(20)21)9-14-12(2)5-4-6-17-14/h4-6,13H,3,7-11H2,1-2H3,(H,20,21)/t13-,16-/m0/s1
• InChIKey: DHPZLSZKNCGYOB-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0938642
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.9359312
• LogD (pH = 7.4): -3.0679276
• Log P: -2.9375134
• Molar Refractivity: 89.377 cm^3
• Polarizability: 35.56734 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.69
• LOG S: -3.14
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 4