N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-[5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]acetamide

• ChemBase ID: 738544
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: C1(=C(c2sccc2)CCC1=O)CC(=O)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)CC1=C(CCC1=O)c1cccs1
• InChI: InChI=1S/C19H25N3O2S/c1-21-6-7-22-11-13(9-14(22)12-21)20-19(24)10-16-15(4-5-17(16)23)18-3-2-8-25-18/h2-3,8,13-14H,4-7,9-12H2,1H3,(H,20,24)/t13-,14-/m0/s1
• InChIKey: DEDQJMUAKCHBBC-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-[5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]acetamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-2-[5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]acetamide
• Synonyms: N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-[5-oxo-2-(2-thienyl)cyclopent-1-en-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.465737
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2671475
• LogD (pH = 7.4): 0.5044734
• Log P: 1.2805729
• Molar Refractivity: 99.655 cm^3
• Polarizability: 38.589935 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.66
• LOG S: -2.38
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4