N-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-chlorothiophene-2-carboxamide

• ChemBase ID: 736963
• Molecular Formular: C19H18ClN3O3S
• Molecular Mass: 403.88252
• Monoisotopic Mass: 403.07574013
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(ccs1)Cl)C2)Cc1ccccc1
• Canonical SMILES: O=C1[C@@H](Cc2ccccc2)NC(=O)[C@H]2N1C[C@H](C2)NC(=O)c1sccc1Cl
• InChI: InChI=1S/C19H18ClN3O3S/c20-13-6-7-27-16(13)18(25)21-12-9-15-17(24)22-14(19(26)23(15)10-12)8-11-4-2-1-3-5-11/h1-7,12,14-15H,8-10H2,(H,21,25)(H,22,24)/t12-,14+,15-/m0/s1
• InChIKey: LVWRMQFUAOUJAS-CFVMTHIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-chlorothiophene-2-carboxamide
• IUPAC Traditional name: N-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-3-chlorothiophene-2-carboxamide
• Synonyms: N-[(3R,7S,8aS)-3-benzyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-3-chloro-2-thiophenecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.64
• LOG S: -2.87
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2

JChem

• Molar Refractivity: 101.6873 cm^3
• Polarizability: 39.11615 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.148105
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7913129
• LogD (pH = 7.4): 1.7906351
• Log P: 1.7913216