N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide

• ChemBase ID: 656311
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: N12[C@@H](C[C@H](NC(=O)CN3Cc4c(CC3)cccc4)C1)CN(CC2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H28N4O/c1-21-8-9-23-12-17(10-18(23)13-21)20-19(24)14-22-7-6-15-4-2-3-5-16(15)11-22/h2-5,17-18H,6-14H2,1H3,(H,20,24)/t17-,18-/m0/s1
• InChIKey: PZBAJDCEFRDARM-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
• Synonyms: 2-(3,4-dihydroisoquinolin-2(1H)-yl)-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.650591
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6811442
• LogD (pH = 7.4): -0.74767256
• Log P: 0.72298086
• Molar Refractivity: 97.0198 cm^3
• Polarizability: 37.795235 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.23
• LOG S: -2.65
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 3