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

• ChemBase ID: 347500
• Molecular Formular: C15H18N4O4
• Molecular Mass: 318.32782
• Monoisotopic Mass: 318.13280508
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccccc1)CO
• Canonical SMILES: OC[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccccc1
• InChI: InChI=1S/C15H18N4O4/c20-8-11-14(22)19-7-10(6-12(19)13(21)18-11)17-15(23)16-9-4-2-1-3-5-9/h1-5,10-12,20H,6-8H2,(H,18,21)(H2,16,17,23)/t10-,11+,12-/m0/s1
• InChIKey: KCISNKLUHBVPDX-TUAOUCFPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.543541
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.3753197
• LogD (pH = 7.4): -1.3755926
• Log P: -1.3753163
• Molar Refractivity: 81.3786 cm^3
• Polarizability: 30.92227 Å^3
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.38
• LOG S: -0.62
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 3