(3aR,6aS)-2-ethyl-5-(morpholine-4-sulfonyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 845485
• Molecular Formular: C13H21N3O6S
• Molecular Mass: 347.38734
• Monoisotopic Mass: 347.11510641
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(S(=O)(=O)N2CCOCC2)C1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)S(=O)(=O)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C13H21N3O6S/c1-2-14-8-13(12(18)19)9-16(7-10(13)11(14)17)23(20,21)15-3-5-22-6-4-15/h10H,2-9H2,1H3,(H,18,19)/t10-,13+/m0/s1
• InChIKey: MUZAKKPHFPNBID-GXFFZTMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-2-ethyl-5-(morpholine-4-sulfonyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-2-ethyl-5-(morpholine-4-sulfonyl)-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-2-ethyl-5-(morpholin-4-ylsulfonyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7906969
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.0721436
• LogD (pH = 7.4): -5.6275916
• Log P: -2.360961
• Molar Refractivity: 79.5943 cm^3
• Polarizability: 31.993908 Å^3
• Polar Surface Area: 107.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -2.32
• LOG S: -1.06
• Polar Surface Area: 107.46 Å^2
• Rotatable Bonds: 2