5-{4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]phenyl}-2-methyl-2H-1,2,3,4-tetrazole

• ChemBase ID: 627988
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: N1(C(=O)c2ccc(c3nn(nn3)C)cc2)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C16H20N6O/c1-20-8-7-13-9-22(10-14(13)20)16(23)12-5-3-11(4-6-12)15-17-19-21(2)18-15/h3-6,13-14H,7-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: CMCBTJZINVIWTI-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]phenyl}-2-methyl-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-{4-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]phenyl}-2-methyl-1,2,3,4-tetrazole
• Synonyms: (3aS,6aS)-1-methyl-5-[4-(2-methyl-2H-tetrazol-5-yl)benzoyl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4136121
• LogD (pH = 7.4): 0.37435207
• Log P: 1.4117602
• Molar Refractivity: 110.7785 cm^3
• Polarizability: 33.22035 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.06
• LOG S: -2.84
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2