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

• ChemBase ID: 657850
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccccc1)C
• Canonical SMILES: O=C(Nc1ccccc1)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)C
• InChI: InChI=1S/C15H18N4O3/c1-9-14(21)19-8-11(7-12(19)13(20)16-9)18-15(22)17-10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3,(H,16,20)(H2,17,18,22)/t9-,11-,12-/m0/s1
• InChIKey: MPEHIJVTCBBZJS-DLOVCJGASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.9890785
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.3284075
• LogD (pH = 7.4): -0.32850537
• Log P: -0.32840624
• Molar Refractivity: 79.8349 cm^3
• Polarizability: 30.255072 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.57
• LOG S: -1.25
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 2