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

• ChemBase ID: 858758
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc3c(cc1)cccc3)C2)[C@H](O)C
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)[C@H](O)C
• InChI: InChI=1S/C20H21N3O4/c1-11(24)17-20(27)23-10-15(9-16(23)19(26)22-17)21-18(25)14-7-6-12-4-2-3-5-13(12)8-14/h2-8,11,15-17,24H,9-10H2,1H3,(H,21,25)(H,22,26)/t11-,15+,16+,17+/m1/s1
• InChIKey: CMZFBJWAFDMDAR-HSHDSVGOSA-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]naphthalene-2-carboxamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]naphthalene-2-carboxamide
• Synonyms: N-{(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}-2-naphthamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.682725
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.022791678
• LogD (pH = 7.4): -0.022989584
• Log P: -0.02278897
• Molar Refractivity: 97.7863 cm^3
• Polarizability: 38.823807 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: 0.92
• LOG S: -2.58
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3