(3S,7S,8aS)-7-{[(5-chlorothiophen-2-yl)methyl]amino}-3-[(4-hydroxyphenyl)methyl]-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 616523
• Molecular Formular: C19H20ClN3O3S
• Molecular Mass: 405.8984
• Monoisotopic Mass: 405.0913902
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1sc(cc1)Cl)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccc(s1)Cl
• InChI: InChI=1S/C19H20ClN3O3S/c20-17-6-5-14(27-17)9-21-12-8-16-18(25)22-15(19(26)23(16)10-12)7-11-1-3-13(24)4-2-11/h1-6,12,15-16,21,24H,7-10H2,(H,22,25)/t12-,15-,16-/m0/s1
• InChIKey: ZGYPTCOGWJLETI-RCBQFDQVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7S,8aS)-7-{[(5-chlorothiophen-2-yl)methyl]amino}-3-[(4-hydroxyphenyl)methyl]-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,7S,8aS)-7-{[(5-chlorothiophen-2-yl)methyl]amino}-3-[(4-hydroxyphenyl)methyl]-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,7S,8aS)-7-{[(5-chloro-2-thienyl)methyl]amino}-3-(4-hydroxybenzyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.447978
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.41455764
• LogD (pH = 7.4): 1.3136759
• Log P: 1.9416686
• Molar Refractivity: 102.101 cm^3
• Polarizability: 40.23027 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.16
• LOG S: -1.96
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5