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

• ChemBase ID: 437998
• Molecular Formular: C18H29N5O3
• Molecular Mass: 363.45456
• Monoisotopic Mass: 363.22703981
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1n(cnn1)C(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCOCC1)Cc1nncn1C(C)C
• InChI: InChI=1S/C18H29N5O3/c1-13(2)23-12-19-20-16(23)9-21-7-14-8-22(15-3-5-26-6-4-15)11-18(14,10-21)17(24)25/h12-15H,3-11H2,1-2H3,(H,24,25)/t14-,18-/m0/s1
• InChIKey: WVWPMJXZVCRETA-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(oxan-4-yl)-5-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[(4-isopropyl-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-isopropyl-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: 2.581117
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.2359366
• LogD (pH = 7.4): -3.6243377
• Log P: -3.6080732
• Molar Refractivity: 99.3079 cm^3
• Polarizability: 37.762554 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.41
• LOG S: -5.98
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 5