1-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one

• ChemBase ID: 444911
• Molecular Formular: C15H22N4O
• Molecular Mass: 274.36138
• Monoisotopic Mass: 274.17936134
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: CN(CC(=O)N1CC[C@@H]2[C@H]1CNC2)Cc1cccnc1
• InChI: InChI=1S/C15H22N4O/c1-18(10-12-3-2-5-16-7-12)11-15(20)19-6-4-13-8-17-9-14(13)19/h2-3,5,7,13-14,17H,4,6,8-11H2,1H3/t13-,14+/m0/s1
• InChIKey: PFIVOLHZADFMEM-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC Traditional name: 1-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• Synonyms: 2-[(3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-yl]-N-methyl-2-oxo-N-(pyridin-3-ylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.085988
• LogD (pH = 7.4): -3.5285163
• Log P: -0.5950479
• Molar Refractivity: 78.1198 cm^3
• Polarizability: 30.644506 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.08
• LOG S: -1.14
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4