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

• ChemBase ID: 541189
• Molecular Formular: C23H32N4O3
• Molecular Mass: 412.52518
• Monoisotopic Mass: 412.2474409
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccc(cc1)CC)CC1CCCCC1
• Canonical SMILES: CCc1ccc(cc1)NC(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)CC1CCCCC1
• InChI: InChI=1S/C23H32N4O3/c1-2-15-8-10-17(11-9-15)24-23(30)25-18-13-20-21(28)26-19(22(29)27(20)14-18)12-16-6-4-3-5-7-16/h8-11,16,18-20H,2-7,12-14H2,1H3,(H,26,28)(H2,24,25,30)/t18-,19-,20-/m0/s1
• InChIKey: XGXKFFGPJFRBPN-UFYCRDLUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.198085
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7536733
• LogD (pH = 7.4): 2.7536128
• Log P: 2.753674
• Molar Refractivity: 115.1515 cm^3
• Polarizability: 44.135757 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: 4.25
• LOG S: -4.09
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4