(3S,7S,8aS)-7-{[(3-chloro-1-benzothiophen-2-yl)methyl]amino}-3-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 689949
• Molecular Formular: C17H18ClN3O2S
• Molecular Mass: 363.86172
• Monoisotopic Mass: 363.08082551
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(c2c(s1)cccc2)Cl)C
• Canonical SMILES: O=C1N[C@@H](C)C(=O)N2[C@H]1C[C@@H](C2)NCc1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C17H18ClN3O2S/c1-9-17(23)21-8-10(6-12(21)16(22)20-9)19-7-14-15(18)11-4-2-3-5-13(11)24-14/h2-5,9-10,12,19H,6-8H2,1H3,(H,20,22)/t9-,10-,12-/m0/s1
• InChIKey: XXQJUOANLACEGP-NHCYSSNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7S,8aS)-7-{[(3-chloro-1-benzothiophen-2-yl)methyl]amino}-3-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,7S,8aS)-7-{[(3-chloro-1-benzothiophen-2-yl)methyl]amino}-3-methyl-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,7S,8aS)-7-{[(3-chloro-1-benzothien-2-yl)methyl]amino}-3-methylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.438595
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7231755
• LogD (pH = 7.4): 1.0093898
• Log P: 1.7146106
• Molar Refractivity: 92.5755 cm^3
• Polarizability: 37.46161 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.79
• LOG S: -1.58
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3