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

• ChemBase ID: 731658
• Molecular Formular: C14H16ClN3O4S
• Molecular Mass: 357.81254
• Monoisotopic Mass: 357.05500469
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(ccs1)Cl)C2)[C@@H](O)C
• Canonical SMILES: C[C@@H]([C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1sccc1Cl)O
• InChI: InChI=1S/C14H16ClN3O4S/c1-6(19)10-14(22)18-5-7(4-9(18)12(20)17-10)16-13(21)11-8(15)2-3-23-11/h2-3,6-7,9-10,19H,4-5H2,1H3,(H,16,21)(H,17,20)/t6-,7-,9-,10+/m0/s1
• InChIKey: HNLYJQUVZWBOLX-ZRUAGYDASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 3
• Log P: -0.42
• LOG S: -1.41
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -0.49536693
• LogD (pH = 7.4): -0.49749854
• Log P: -0.4953397
• Molar Refractivity: 83.0308 cm^3
• Polarizability: 32.152336 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.649616
• H Acceptors: 4
• H Donor: 3