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

• ChemBase ID: 429344
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc3c(cc1)cccc3)C2)C(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)C(C)C
• InChI: InChI=1S/C21H23N3O3/c1-12(2)18-21(27)24-11-16(10-17(24)20(26)23-18)22-19(25)15-8-7-13-5-3-4-6-14(13)9-15/h3-9,12,16-18H,10-11H2,1-2H3,(H,22,25)(H,23,26)/t16-,17-,18+/m0/s1
• InChIKey: KZHFLXRFFSIMPM-OKZBNKHCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,7S,8aS)-1,4-dioxo-3-(propan-2-yl)-octahydropyrrolo[1,2-a]piperazin-7-yl]naphthalene-2-carboxamide
• IUPAC Traditional name: N-[(3R,7S,8aS)-3-isopropyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]naphthalene-2-carboxamide
• Synonyms: N-[(3R,7S,8aS)-3-isopropyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-naphthamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.130164
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.49504
• LogD (pH = 7.4): 1.4949696
• Log P: 1.4950413
• Molar Refractivity: 100.8194 cm^3
• Polarizability: 40.0356 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.49
• LOG S: -2.7
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2