1-({5-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-ylmethyl]-2-methoxyphenyl}methyl)-1H-1,2,4-triazole

• ChemBase ID: 775676
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: N1([C@H]2[C@@H](CC1)CNC2)Cc1cc(Cn2ncnc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C17H23N5O/c1-23-17-3-2-13(6-15(17)10-22-12-19-11-20-22)9-21-5-4-14-7-18-8-16(14)21/h2-3,6,11-12,14,16,18H,4-5,7-10H2,1H3/t14-,16+/m0/s1
• InChIKey: PEJPLWIWQOGOOV-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-ylmethyl]-2-methoxyphenyl}methyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-({5-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-ylmethyl]-2-methoxyphenyl}methyl)-1,2,4-triazole
• Synonyms: (3aS,6aS)-1-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0713134
• LogD (pH = 7.4): -2.238773
• Log P: 0.812374
• Molar Refractivity: 101.7298 cm^3
• Polarizability: 34.60714 Å^3
• Polar Surface Area: 55.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.23
• LOG S: -0.67
• Polar Surface Area: 55.21 Å^2
• Rotatable Bonds: 5