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

• ChemBase ID: 687471
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(ccc1)C)C2)C(C)C
• Canonical SMILES: Cc1cccc(c1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)C(C)C
• InChI: InChI=1S/C18H23N3O3/c1-10(2)15-18(24)21-9-13(8-14(21)17(23)20-15)19-16(22)12-6-4-5-11(3)7-12/h4-7,10,13-15H,8-9H2,1-3H3,(H,19,22)(H,20,23)/t13-,14-,15-/m0/s1
• InChIKey: RGZNGOQIAVDHHH-KKUMJFAQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.9670515
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0189843
• LogD (pH = 7.4): 1.0188816
• Log P: 1.0189859
• Molar Refractivity: 89.4104 cm^3
• Polarizability: 34.327873 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: 1.81
• LOG S: -2.54
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2