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

• ChemBase ID: 532450
• Molecular Formular: C18H22ClN3O3
• Molecular Mass: 363.83858
• Monoisotopic Mass: 363.13496926
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(Cl)ccc1)C2)CC(C)C
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C18H22ClN3O3/c1-10(2)6-14-18(25)22-9-13(8-15(22)17(24)21-14)20-16(23)11-4-3-5-12(19)7-11/h3-5,7,10,13-15H,6,8-9H2,1-2H3,(H,20,23)(H,21,24)/t13-,14-,15-/m0/s1
• InChIKey: HAMOQYJDWUBXRL-KKUMJFAQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-chlorobenzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-3-chlorobenzamide
• Synonyms: 3-chloro-N-[(3S,7S,8aS)-3-isobutyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.389346
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4762189
• LogD (pH = 7.4): 1.47583
• Log P: 1.4762241
• Molar Refractivity: 93.852 cm^3
• Polarizability: 36.31389 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.76
• LOG S: -3.04
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3