(3aS,6aS)-2-[(dimethyl-4H-1,2,4-triazol-3-yl)methyl]-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 831995
• Molecular Formular: C17H27N5O3
• Molecular Mass: 349.42798
• Monoisotopic Mass: 349.21138975
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1n(c(nn1)C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCOCC1)Cc1nnc(n1C)C
• InChI: InChI=1S/C17H27N5O3/c1-12-18-19-15(20(12)2)9-21-7-13-8-22(14-3-5-25-6-4-14)11-17(13,10-21)16(23)24/h13-14H,3-11H2,1-2H3,(H,23,24)/t13-,17-/m0/s1
• InChIKey: JBKZEIKFBDRQCQ-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[(dimethyl-4H-1,2,4-triazol-3-yl)methyl]-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[(dimethyl-1,2,4-triazol-3-yl)methyl]-5-(oxan-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)methyl]-5-(tetrahydro-2H-pyran-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.643831
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.8846235
• LogD (pH = 7.4): -4.2745676
• Log P: -4.258355
• Molar Refractivity: 94.5812 cm^3
• Polarizability: 35.85558 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.78
• LOG S: -5.34
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4