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

• ChemBase ID: 516122
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)N[C@H](c1ccccc1)C)C(C)C
• Canonical SMILES: O=C(N[C@H](c1ccccc1)C)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)C(C)C
• InChI: InChI=1S/C19H26N4O3/c1-11(2)16-18(25)23-10-14(9-15(23)17(24)22-16)21-19(26)20-12(3)13-7-5-4-6-8-13/h4-8,11-12,14-16H,9-10H2,1-3H3,(H,22,24)(H2,20,21,26)/t12-,14-,15-,16+/m0/s1
• InChIKey: NXUOZNFOQDFMJH-QCEMKRCNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.150792
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.6825678
• LogD (pH = 7.4): 0.68250036
• Log P: 0.68256867
• Molar Refractivity: 96.3035 cm^3
• Polarizability: 37.59662 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: 2.02
• LOG S: -2.57
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3