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

• ChemBase ID: 831870
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](C2)NC(=O)N[C@@H](c1ccccc1)CC
• Canonical SMILES: CC[C@H](c1ccccc1)NC(=O)N[C@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C17H22N4O3/c1-2-13(11-6-4-3-5-7-11)20-17(24)19-12-8-14-16(23)18-9-15(22)21(14)10-12/h3-7,12-14H,2,8-10H2,1H3,(H,18,23)(H2,19,20,24)/t12-,13+,14-/m0/s1
• InChIKey: JNZYIMBUBATASI-MJBXVCDLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.140844
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.25116938
• LogD (pH = 7.4): -0.25123826
• Log P: -0.2511684
• Molar Refractivity: 87.338 cm^3
• Polarizability: 33.92769 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -1.36
• LOG S: -1.76
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4