2-[(3aS,6aS)-3a-(methoxycarbonyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid

• ChemBase ID: 576437
• Molecular Formular: C11H18N2O4
• Molecular Mass: 242.27162
• Monoisotopic Mass: 242.12665707
• SMILES: [C@@]12([C@H](CN(C1)CC(=O)O)CN(C2)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@]12CN(C[C@@H]2CN(C1)C)CC(=O)O
• InChI: InChI=1S/C11H18N2O4/c1-12-3-8-4-13(5-9(14)15)7-11(8,6-12)10(16)17-2/h8H,3-7H2,1-2H3,(H,14,15)/t8-,11-/m0/s1
• InChIKey: OEUVRSIPNMLYNX-KWQFWETISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3aS,6aS)-3a-(methoxycarbonyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid
• IUPAC Traditional name: [(3aS,6aS)-3a-(methoxycarbonyl)-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetic acid
• Synonyms: [(3aS*,6aS*)-3a-(methoxycarbonyl)-5-methylhexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5267951
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.4501853
• LogD (pH = 7.4): -3.9105706
• Log P: -3.7002816
• Molar Refractivity: 60.5114 cm^3
• Polarizability: 23.94421 Å^3
• Polar Surface Area: 70.08 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: -0.1
• LOG S: -2.95
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4