1-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase ID: 826829
• Molecular Formular: C11H18N6O
• Molecular Mass: 250.30022
• Monoisotopic Mass: 250.15420923
• SMILES: N1([C@H]2[C@@H](CC1)CNC2)C(=O)CCCn1nnnc1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H]1CNC2)CCCn1cnnn1
• InChI: InChI=1S/C11H18N6O/c18-11(2-1-4-16-8-13-14-15-16)17-5-3-9-6-12-7-10(9)17/h8-10,12H,1-7H2/t9-,10+/m0/s1
• InChIKey: MAOMYMCFVOSZJL-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• Synonyms: (3aS,6aS)-1-[4-(1H-tetrazol-1-yl)butanoyl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.6476617
• LogD (pH = 7.4): -4.2622275
• Log P: -1.4136324
• Molar Refractivity: 78.665 cm^3
• Polarizability: 25.145084 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.94
• LOG S: -1.53
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4