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

• ChemBase ID: 848006
• Molecular Formular: C14H15N3O3
• Molecular Mass: 273.2872
• Monoisotopic Mass: 273.11134136
• SMILES: c1(N2C[C@@]3([C@H](C2)CNC3)C(=O)O)nc2c(o1)cccc2
• Canonical SMILES: OC(=O)[C@@]12CNC[C@H]2CN(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C14H15N3O3/c18-12(19)14-7-15-5-9(14)6-17(8-14)13-16-10-3-1-2-4-11(10)20-13/h1-4,9,15H,5-8H2,(H,18,19)/t9-,14-/m0/s1
• InChIKey: NSCKIFQJYBXMRY-XPTSAGLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(1,3-benzoxazol-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(1,3-benzoxazol-2-yl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(1,3-benzoxazol-2-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6446555
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4904835
• LogD (pH = 7.4): -1.4856405
• Log P: -1.485684
• Molar Refractivity: 70.9999 cm^3
• Polarizability: 28.441547 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.66
• LOG S: -2.7
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 2