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

• ChemBase ID: 380914
• 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)c1c3c(ccc1)cccc3)C2)C(C)C
• Canonical SMILES: CC([C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cccc2c1cccc2)C
• InChI: InChI=1S/C21H23N3O3/c1-12(2)18-21(27)24-11-14(10-17(24)20(26)23-18)22-19(25)16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3,(H,22,25)(H,23,26)/t14-,17-,18+/m0/s1
• InChIKey: SWOYFWAHUHFUJQ-JCGIZDLHSA-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-1-carboxamide
• IUPAC Traditional name: N-[(3R,7S,8aS)-3-isopropyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]naphthalene-1-carboxamide
• Synonyms: N-[(3R,7S,8aS)-3-isopropyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-1-naphthamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.107692
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.49504
• LogD (pH = 7.4): 1.4949658
• Log P: 1.4950413
• Molar Refractivity: 100.8194 cm^3
• Polarizability: 40.038395 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: -2.45
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2