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

• ChemBase ID: 588571
• Molecular Formular: C11H17N3O5
• Molecular Mass: 271.26978
• Monoisotopic Mass: 271.11682066
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)OC)[C@@H](O)C
• Canonical SMILES: COC(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)[C@@H](O)C
• InChI: InChI=1S/C11H17N3O5/c1-5(15)8-10(17)14-4-6(12-11(18)19-2)3-7(14)9(16)13-8/h5-8,15H,3-4H2,1-2H3,(H,12,18)(H,13,16)/t5-,6-,7-,8+/m0/s1
• InChIKey: UUCLJRSBFRCLMA-DKXJUACHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.6200485
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.2471519
• LogD (pH = 7.4): -2.2473807
• Log P: -2.247149
• Molar Refractivity: 62.2892 cm^3
• Polarizability: 24.704214 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.28
• LOG S: -0.01
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 2