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

• ChemBase ID: 503145
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(c1nc3c(o1)cccc3)C2)C(=O)O
• Canonical SMILES: O=C1N(CC2CC2)C[C@@]2([C@H]1CN(C2)c1nc2c(o1)cccc2)C(=O)O
• InChI: InChI=1S/C18H19N3O4/c22-15-12-8-21(17-19-13-3-1-2-4-14(13)25-17)10-18(12,16(23)24)9-20(15)7-11-5-6-11/h1-4,11-12H,5-10H2,(H,23,24)/t12-,18+/m0/s1
• InChIKey: OQKCRLIDFYCALZ-KPZWWZAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-5-(1,3-benzoxazol-2-yl)-2-(cyclopropylmethyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-5-(1,3-benzoxazol-2-yl)-2-(cyclopropylmethyl)-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-5-(1,3-benzoxazol-2-yl)-2-(cyclopropylmethyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.71
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 2.37

JChem

• Molar Refractivity: 87.9098 cm^3
• Polarizability: 34.787075 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.5463834
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.49173558
• LogD (pH = 7.4): -1.2810748
• Log P: 1.4900677