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

• ChemBase ID: 641319
• Molecular Formular: C13H22N4O3S
• Molecular Mass: 314.40378
• Monoisotopic Mass: 314.14126158
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](NC(=O)[C@@H](N)CSCC)C2
• Canonical SMILES: CCSC[C@@H](C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C)N
• InChI: InChI=1S/C13H22N4O3S/c1-3-21-7-9(14)12(19)15-8-4-10-13(20)16(2)6-11(18)17(10)5-8/h8-10H,3-7,14H2,1-2H3,(H,15,19)/t8-,9-,10-/m0/s1
• InChIKey: JPJBVHQORHSGEN-GUBZILKMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-amino-3-(ethylsulfanyl)propanamide
• IUPAC Traditional name: (2R)-N-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-2-amino-3-(ethylsulfanyl)propanamide
• Synonyms: S-ethyl-N~1~-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-L-cysteinamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.201161
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.684093
• LogD (pH = 7.4): -2.9930146
• Log P: -2.2479677
• Molar Refractivity: 80.1346 cm^3
• Polarizability: 31.507557 Å^3
• Polar Surface Area: 95.74 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: -1.79
• LOG S: -1.27
• Polar Surface Area: 95.74 Å^2