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

• ChemBase ID: 343521
• Molecular Formular: C16H20ClN3O3S
• Molecular Mass: 369.8663
• Monoisotopic Mass: 369.0913902
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(ccs1)Cl)C2)CC(C)C
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1sccc1Cl)C
• InChI: InChI=1S/C16H20ClN3O3S/c1-8(2)5-11-16(23)20-7-9(6-12(20)14(21)19-11)18-15(22)13-10(17)3-4-24-13/h3-4,8-9,11-12H,5-7H2,1-2H3,(H,18,22)(H,19,21)/t9-,11-,12-/m0/s1
• InChIKey: BZULGSFFBNWZRP-DLOVCJGASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.191601
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3890976
• LogD (pH = 7.4): 1.3884842
• Log P: 1.3891054
• Molar Refractivity: 90.7419 cm^3
• Polarizability: 35.101307 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.68
• LOG S: -2.89
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3