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

• ChemBase ID: 730494
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccccc1)C2)[C@H](O)C
• Canonical SMILES: O=C(c1ccccc1)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)[C@H](O)C
• InChI: InChI=1S/C16H19N3O4/c1-9(20)13-16(23)19-8-11(7-12(19)15(22)18-13)17-14(21)10-5-3-2-4-6-10/h2-6,9,11-13,20H,7-8H2,1H3,(H,17,21)(H,18,22)/t9-,11+,12+,13+/m1/s1
• InChIKey: JCYGMHNCZDITLP-IXOXFDKPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.581024
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0122691
• LogD (pH = 7.4): -1.0125192
• Log P: -1.0122657
• Molar Refractivity: 81.3361 cm^3
• Polarizability: 31.395506 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.26
• LOG S: -1.5
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3