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

• ChemBase ID: 660808
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)N[C@@H](c1ccccc1)C)CC(C)C
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)N[C@@H](c1ccccc1)C)C
• InChI: InChI=1S/C20H28N4O3/c1-12(2)9-16-19(26)24-11-15(10-17(24)18(25)23-16)22-20(27)21-13(3)14-7-5-4-6-8-14/h4-8,12-13,15-17H,9-11H2,1-3H3,(H,23,25)(H2,21,22,27)/t13-,15+,16+,17+/m1/s1
• InChIKey: XUDNQPAYPMXHFY-IWCQGFGOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.235584
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0491829
• LogD (pH = 7.4): 1.0491275
• Log P: 1.0491836
• Molar Refractivity: 100.9815 cm^3
• Polarizability: 39.432575 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.55
• LOG S: -3.23
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4