1-(2-{4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)piperazine

• ChemBase ID: 817528
• Molecular Formular: C16H27N7O
• Molecular Mass: 333.43188
• Monoisotopic Mass: 333.22770852
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C16H27N7O/c1-20-5-2-13-10-22(12-15(13)20)16(24)14-11-23(19-18-14)9-8-21-6-3-17-4-7-21/h11,13,15,17H,2-10,12H2,1H3/t13-,15+/m0/s1
• InChIKey: KGPFAQZHYDKLMO-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)piperazine
• IUPAC Traditional name: 1-(2-{4-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-1,2,3-triazol-1-yl}ethyl)piperazine
• Synonyms: (3aS*,6aS*)-1-methyl-5-{[1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -6.633446
• LogD (pH = 7.4): -3.5370142
• Log P: -0.84057397
• Molar Refractivity: 103.8632 cm^3
• Polarizability: 35.37847 Å^3
• Polar Surface Area: 69.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -2.24
• LOG S: -1.03
• Polar Surface Area: 69.53 Å^2
• Rotatable Bonds: 4