(3aR,6aR)-2-[2-(1H-1,3-benzodiazol-1-yl)ethyl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 632971
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)CCn1cnc2c1cccc2)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)CCn1cnc2c1cccc2
• InChI: InChI=1S/C17H22N4O4S/c1-26(24,25)21-9-13-8-19(10-17(13,11-21)16(22)23)6-7-20-12-18-14-4-2-3-5-15(14)20/h2-5,12-13H,6-11H2,1H3,(H,22,23)/t13-,17-/m1/s1
• InChIKey: MADBIOPELCFOJB-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-[2-(1H-1,3-benzodiazol-1-yl)ethyl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-[2-(1,3-benzodiazol-1-yl)ethyl]-5-methanesulfonyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-[2-(1H-benzimidazol-1-yl)ethyl]-5-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9771414
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.4386992
• LogD (pH = 7.4): -3.2552989
• Log P: -3.2553403
• Molar Refractivity: 95.4261 cm^3
• Polarizability: 38.902157 Å^3
• Polar Surface Area: 95.74 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: 1.24
• LOG S: -5.09
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 4