(7S,8aS)-7-{2-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-1H-imidazol-1-yl}-2-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 354017
• Molecular Formular: C18H18N4O3S
• Molecular Mass: 370.42552
• Monoisotopic Mass: 370.10996146
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](n1c(c3scc(c3)C#CCO)ncc1)C2
• Canonical SMILES: OCC#Cc1csc(c1)c1nccn1[C@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C18H18N4O3S/c1-20-10-16(24)22-9-13(8-14(22)18(20)25)21-5-4-19-17(21)15-7-12(11-26-15)3-2-6-23/h4-5,7,11,13-14,23H,6,8-10H2,1H3/t13-,14-/m0/s1
• InChIKey: NJNYIDSUQKULIZ-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S,8aS)-7-{2-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-1H-imidazol-1-yl}-2-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (7S,8aS)-7-{2-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]imidazol-1-yl}-2-methyl-tetrahydro-3H-pyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (7S,8aS)-7-{2-[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]-1H-imidazol-1-yl}-2-methylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.088567
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42881954
• LogD (pH = 7.4): -0.19204684
• Log P: -0.18771677
• Molar Refractivity: 104.0921 cm^3
• Polarizability: 36.8675 Å^3
• Polar Surface Area: 78.67 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: -0.94
• LOG S: -2.41
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4