(3aR,6aS)-2-(cyclopropylmethyl)-5-(dimethyl-1,2-oxazole-4-carbonyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 709712
• Molecular Formular: C17H21N3O5
• Molecular Mass: 347.36574
• Monoisotopic Mass: 347.14812079
• SMILES: [C@]12([C@H](C(=O)N(C2)CC2CC2)CN(C(=O)c2c(onc2C)C)C1)C(=O)O
• Canonical SMILES: O=C1N(CC2CC2)C[C@@]2([C@H]1CN(C2)C(=O)c1c(C)noc1C)C(=O)O
• InChI: InChI=1S/C17H21N3O5/c1-9-13(10(2)25-18-9)15(22)20-6-12-14(21)19(5-11-3-4-11)7-17(12,8-20)16(23)24/h11-12H,3-8H2,1-2H3,(H,23,24)/t12-,17+/m0/s1
• InChIKey: ZAMKZEHGFLMKKY-YVEFUNNKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.212364
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9626526
• LogD (pH = 7.4): -3.680579
• Log P: -0.65537643
• Molar Refractivity: 87.3978 cm^3
• Polarizability: 32.667103 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: -0.52
• LOG S: -2.6
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 4