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

• ChemBase ID: 794958
• Molecular Formular: C16H19N3O6S
• Molecular Mass: 381.40356
• Monoisotopic Mass: 381.09945634
• SMILES: S(=O)(=O)(N1C[C@@]2([C@H](C1)CN(C2)C)C(=O)O)c1cc2oc(=O)[nH]c2cc1C
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)c1cc2oc(=O)[nH]c2cc1C)C(=O)O
• InChI: InChI=1S/C16H19N3O6S/c1-9-3-11-12(25-15(22)17-11)4-13(9)26(23,24)19-6-10-5-18(2)7-16(10,8-19)14(20)21/h3-4,10H,5-8H2,1-2H3,(H,17,22)(H,20,21)/t10-,16-/m0/s1
• InChIKey: YIQMHAKIHQERED-QFYYESIMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4270601
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.5756078
• LogD (pH = 7.4): -2.6018465
• Log P: -2.576028
• Molar Refractivity: 92.9263 cm^3
• Polarizability: 35.84813 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: 1.69
• LOG S: -3.03
• Polar Surface Area: 123.92 Å^2
• Rotatable Bonds: 2