N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

• ChemBase ID: 565940
• Molecular Formular: C18H24ClN3O3
• Molecular Mass: 365.85446
• Monoisotopic Mass: 365.15061932
• SMILES: N12[C@@H](C[C@H](NC(=O)Cc3c(cc4c(c3)OCCO4)Cl)C1)CN(CC2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)Cc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C18H24ClN3O3/c1-21-2-3-22-10-13(8-14(22)11-21)20-18(23)7-12-6-16-17(9-15(12)19)25-5-4-24-16/h6,9,13-14H,2-5,7-8,10-11H2,1H3,(H,20,23)/t13-,14-/m0/s1
• InChIKey: OVNBMYNQHYJRBW-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
• Synonyms: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224692
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.049923
• LogD (pH = 7.4): -0.36212718
• Log P: 1.0186378
• Molar Refractivity: 96.1527 cm^3
• Polarizability: 37.750427 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.75
• LOG S: -2.51
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 3