N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-(2H-1,3-benzodioxol-5-yl)propanamide

• ChemBase ID: 672585
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N12[C@@H](C[C@@H](C1)NC(=O)CCc1cc3c(OCO3)cc1)CN(CC2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H25N3O3/c1-20-6-7-21-10-14(9-15(21)11-20)19-18(22)5-3-13-2-4-16-17(8-13)24-12-23-16/h2,4,8,14-15H,3,5-7,9-12H2,1H3,(H,19,22)/t14-,15-/m0/s1
• InChIKey: PKGGCNGZUUSTMY-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-(2H-1,3-benzodioxol-5-yl)propanamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-3-(2H-1,3-benzodioxol-5-yl)propanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1047008
• LogD (pH = 7.4): -0.4196334
• Log P: 0.9692627
• Molar Refractivity: 90.7584 cm^3
• Polarizability: 35.856308 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.365464

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.56
• LOG S: -2.1
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4