N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(2,5-dimethoxyphenyl)acetamide

• ChemBase ID: 730863
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: N12[C@@H](C[C@H](NC(=O)Cc3c(ccc(c3)OC)OC)C1)CN(CC2)C
• Canonical SMILES: COc1ccc(cc1CC(=O)N[C@@H]1CN2[C@@H](C1)CN(CC2)C)OC
• InChI: InChI=1S/C18H27N3O3/c1-20-6-7-21-11-14(10-15(21)12-20)19-18(22)9-13-8-16(23-2)4-5-17(13)24-3/h4-5,8,14-15H,6-7,9-12H2,1-3H3,(H,19,22)/t14-,15-/m0/s1
• InChIKey: GXRZXAHXECPLKB-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(2,5-dimethoxyphenyl)acetamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-2-(2,5-dimethoxyphenyl)acetamide
• Synonyms: 2-(2,5-dimethoxyphenyl)-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.386385
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4784257
• LogD (pH = 7.4): -0.7886235
• Log P: 0.58611804
• Molar Refractivity: 93.3169 cm^3
• Polarizability: 36.581314 Å^3
• Polar Surface Area: 54.04 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: 0.05
• LOG S: -2.98
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 5