1-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

• ChemBase ID: 398661
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: n1(nnnc1C)c1ccc(CC(=O)N2C[C@@H]3[C@H](C2)CNC3)cc1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CNC2)Cc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C16H20N6O/c1-11-18-19-20-22(11)15-4-2-12(3-5-15)6-16(23)21-9-13-7-17-8-14(13)10-21/h2-5,13-14,17H,6-10H2,1H3/t13-,14+
• InChIKey: OGKHGJMSRHILIP-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]ethanone
• Synonyms: (3aR*,6aS*)-2-{[4-(5-methyl-1H-tetrazol-1-yl)phenyl]acetyl}octahydropyrrolo[3,4-c]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.6387274
• LogD (pH = 7.4): -3.5270643
• Log P: -0.3983323
• Molar Refractivity: 88.6716 cm^3
• Polarizability: 33.431164 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.19
• LOG S: -2.95
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 3