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

• ChemBase ID: 313688
• Molecular Formular: C16H26N6O3
• Molecular Mass: 350.41604
• Monoisotopic Mass: 350.20663872
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)CCCn1nnnc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCOCC1)CCCn1cnnn1
• InChI: InChI=1S/C16H26N6O3/c23-15(24)16-10-20(4-1-5-22-12-17-18-19-22)8-13(16)9-21(11-16)14-2-6-25-7-3-14/h12-14H,1-11H2,(H,23,24)/t13-,16-/m0/s1
• InChIKey: NWPPDYRFUWWNRH-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4330997
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -6.8250117
• LogD (pH = 7.4): -5.0549273
• Log P: -4.0970674
• Molar Refractivity: 104.5642 cm^3
• Polarizability: 35.099903 Å^3
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.77
• LOG S: -5.34
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 6