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

• ChemBase ID: 692094
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccc(cc1)C(C)C)CC(C)C
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C21H30N4O3/c1-12(2)9-17-20(27)25-11-16(10-18(25)19(26)24-17)23-21(28)22-15-7-5-14(6-8-15)13(3)4/h5-8,12-13,16-18H,9-11H2,1-4H3,(H,24,26)(H2,22,23,28)/t16-,17-,18-/m0/s1
• InChIKey: DVQJTCGOKCNJHK-BZSNNMDCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.1360235
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.1707122
• LogD (pH = 7.4): 2.1706424
• Log P: 2.170713
• Molar Refractivity: 107.6993 cm^3
• Polarizability: 41.182655 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.45
• LOG S: -3.52
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3