(3aR,6aS)-5-(2,1-benzoxazole-3-carbonyl)-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 829925
• Molecular Formular: C18H17N3O5
• Molecular Mass: 355.34468
• Monoisotopic Mass: 355.11682066
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C(=O)c2c3c(no2)cccc3)C1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)c1onc2c1cccc2)C(=O)O
• InChI: InChI=1S/C18H17N3O5/c1-2-7-20-9-18(17(24)25)10-21(8-12(18)15(20)22)16(23)14-11-5-3-4-6-13(11)19-26-14/h2-6,12H,1,7-10H2,(H,24,25)/t12-,18+/m0/s1
• InChIKey: WFQCIMYLVGRCNY-KPZWWZAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-(2,1-benzoxazole-3-carbonyl)-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-5-(2,1-benzoxazole-3-carbonyl)-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-2-allyl-5-(2,1-benzisoxazol-3-ylcarbonyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4187684
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8546002
• LogD (pH = 7.4): -2.6137712
• Log P: 0.25969282
• Molar Refractivity: 90.833 cm^3
• Polarizability: 35.183804 Å^3
• Polar Surface Area: 103.95 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: -0.03
• LOG S: -3.08
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 4