3-(2H-1,3-benzodioxol-5-yl)-1-{1-methyl-octahydropyrrolo[1,2-a]piperazin-2-yl}propan-1-one

• ChemBase ID: 677851
• Molecular Formular: C18H24N2O3
• Molecular Mass: 316.39476
• Monoisotopic Mass: 316.17869264
• SMILES: N1(C(C2N(CC1)CCC2)C)C(=O)CCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCN2C(C1C)CCC2)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H24N2O3/c1-13-15-3-2-8-19(15)9-10-20(13)18(21)7-5-14-4-6-16-17(11-14)23-12-22-16/h4,6,11,13,15H,2-3,5,7-10,12H2,1H3
• InChIKey: SOCMLQSMPFUXCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-{1-methyl-octahydropyrrolo[1,2-a]piperazin-2-yl}propan-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-{1-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}propan-1-one
• Synonyms: 2-[3-(1,3-benzodioxol-5-yl)propanoyl]-1-methyloctahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2071548
• LogD (pH = 7.4): 0.32764953
• Log P: 2.048465
• Molar Refractivity: 87.0292 cm^3
• Polarizability: 34.32793 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.16
• LOG S: -1.39
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3