2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-octahydropyrrolo[1,2-a]piperazine

• ChemBase ID: 568058
• Molecular Formular: C18H26N2O
• Molecular Mass: 286.41184
• Monoisotopic Mass: 286.20451346
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN1CC2N(CC1)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCN2C(C1)CCC2
• InChI: InChI=1S/C18H26N2O/c1-21-18-11-15-5-2-4-14(15)10-16(18)12-19-8-9-20-7-3-6-17(20)13-19/h10-11,17H,2-9,12-13H2,1H3
• InChIKey: VNZBLDFUHVUSQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-octahydropyrrolo[1,2-a]piperazine
• IUPAC Traditional name: 2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-hexahydro-1H-pyrrolo[1,2-a]piperazine
• Synonyms: 2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.33212146
• LogD (pH = 7.4): 0.8742312
• Log P: 3.077341
• Molar Refractivity: 87.2064 cm^3
• Polarizability: 33.82729 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.58
• LOG S: -2.48
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 3