(3aS,6aS)-2-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 494162
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(nc(o3)CC)C)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O)C
• InChI: InChI=1S/C15H21N3O4/c1-4-11-16-9(2)12(22-11)13(19)18-6-10-5-17(3)7-15(10,8-18)14(20)21/h10H,4-8H2,1-3H3,(H,20,21)/t10-,15-/m0/s1
• InChIKey: UPMOMUCFFNMIGP-BONVTDFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.236076
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.3869765
• LogD (pH = 7.4): -3.3897915
• Log P: -3.3857703
• Molar Refractivity: 78.8454 cm^3
• Polarizability: 29.951643 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.37
• LOG S: -1.58
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 3