(3aS,6aS)-2-(ethanesulfonyl)-5-(pyridin-3-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 611102
• Molecular Formular: C15H21N3O4S
• Molecular Mass: 339.40994
• Monoisotopic Mass: 339.12527717
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)Cc1cnccc1)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1cccnc1)C(=O)O
• InChI: InChI=1S/C15H21N3O4S/c1-2-23(21,22)18-9-13-8-17(7-12-4-3-5-16-6-12)10-15(13,11-18)14(19)20/h3-6,13H,2,7-11H2,1H3,(H,19,20)/t13-,15-/m0/s1
• InChIKey: WOMRGRZTNWWHAU-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6135345
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.5442584
• LogD (pH = 7.4): -3.5921514
• Log P: -3.5444062
• Molar Refractivity: 84.858 cm^3
• Polarizability: 33.80978 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: 0.23
• LOG S: -3.95
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 4