(3aR,6aR)-2-[3-(benzyloxy)propyl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 542546
• Molecular Formular: C18H26N2O5S
• Molecular Mass: 382.47444
• Monoisotopic Mass: 382.15624294
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)CCCOCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)CCCOCc1ccccc1
• InChI: InChI=1S/C18H26N2O5S/c1-26(23,24)20-11-16-10-19(13-18(16,14-20)17(21)22)8-5-9-25-12-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3,(H,21,22)/t16-,18-/m1/s1
• InChIKey: RJQMUUVAQFBOTP-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9897466
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.8250368
• LogD (pH = 7.4): -2.8295631
• Log P: -2.824433
• Molar Refractivity: 98.0514 cm^3
• Polarizability: 39.061428 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.97
• LOG S: -5.74
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 7