(3aS,6aS)-2-(1H-1,3-benzodiazol-2-ylmethyl)-5-(ethanesulfonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 755609
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)Cc1nc2c([nH]1)cccc2)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1nc2c([nH]1)cccc2)C(=O)O
• InChI: InChI=1S/C17H22N4O4S/c1-2-26(24,25)21-8-12-7-20(10-17(12,11-21)16(22)23)9-15-18-13-5-3-4-6-14(13)19-15/h3-6,12H,2,7-11H2,1H3,(H,18,19)(H,22,23)/t12-,17-/m0/s1
• InChIKey: JZOOSQSNYFTUCR-SJCJKPOMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7624917
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9088235
• LogD (pH = 7.4): -3.189211
• Log P: -2.9100595
• Molar Refractivity: 95.2524 cm^3
• Polarizability: 38.978714 Å^3
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.78
• LOG S: -5.55
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 4