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

• ChemBase ID: 647402
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)N[C@@H](c1ccccc1)C)[C@H](O)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@H](O)C
• InChI: InChI=1S/C18H24N4O4/c1-10(12-6-4-3-5-7-12)19-18(26)20-13-8-14-16(24)21-15(11(2)23)17(25)22(14)9-13/h3-7,10-11,13-15,23H,8-9H2,1-2H3,(H,21,24)(H2,19,20,26)/t10-,11-,13+,14+,15+/m1/s1
• InChIKey: RILDKEKGTLFWKN-MFHWUAJNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.698279
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.83526397
• LogD (pH = 7.4): -0.83545506
• Log P: -0.83526146
• Molar Refractivity: 93.2704 cm^3
• Polarizability: 36.416557 Å^3
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.45
• LOG S: -2.47
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 4