N-[3-({[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase ID: 481724
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: N12[C@@H](C[C@@H](C1)NC(=O)COc1cc(NC(=O)CC)ccc1)CN(CC2)C
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)N[C@@H]1CN2[C@@H](C1)CN(CC2)C
• InChI: InChI=1S/C19H28N4O3/c1-3-18(24)20-14-5-4-6-17(10-14)26-13-19(25)21-15-9-16-12-22(2)7-8-23(16)11-15/h4-6,10,15-16H,3,7-9,11-13H2,1-2H3,(H,20,24)(H,21,25)/t15-,16-/m0/s1
• InChIKey: IOESXJZGOREZLK-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC Traditional name: N-[3-({[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]carbamoyl}methoxy)phenyl]propanamide
• Synonyms: N-[3-(2-{[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]amino}-2-oxoethoxy)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6342535
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.491059
• LogD (pH = 7.4): -0.77867943
• Log P: 0.52227056
• Molar Refractivity: 101.1206 cm^3
• Polarizability: 38.95263 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.3
• LOG S: -3.39
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6