(3aS,6aS)-2-methyl-5-[(2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)sulfonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 694037
• Molecular Formular: C15H17N3O6S
• Molecular Mass: 367.37698
• Monoisotopic Mass: 367.08380628
• SMILES: S(=O)(=O)(N1C[C@@]2([C@H](C1)CN(C2)C)C(=O)O)c1cc2[nH]c(=O)oc2cc1
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)c1ccc2c(c1)[nH]c(=O)o2)C(=O)O
• InChI: InChI=1S/C15H17N3O6S/c1-17-5-9-6-18(8-15(9,7-17)13(19)20)25(22,23)10-2-3-12-11(4-10)16-14(21)24-12/h2-4,9H,5-8H2,1H3,(H,16,21)(H,19,20)/t9-,15-/m0/s1
• InChIKey: CHUAXYBZIWBDPP-VFZGTOFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-methyl-5-[(2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)sulfonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-methyl-5-(2-oxo-3H-1,3-benzoxazol-5-ylsulfonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-methyl-5-[(2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)sulfonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3592901
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.0890596
• LogD (pH = 7.4): -3.114517
• Log P: -3.0893922
• Molar Refractivity: 87.8851 cm^3
• Polarizability: 34.098186 Å^3
• Polar Surface Area: 116.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.55
• LOG S: -1.95
• Polar Surface Area: 123.92 Å^2
• Rotatable Bonds: 2