ethyl 4-({[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]carbamoyl}amino)benzoate

• ChemBase ID: 686565
• Molecular Formular: C18H22N4O5
• Molecular Mass: 374.39108
• Monoisotopic Mass: 374.15901982
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@@H](C2)NC(=O)Nc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)N[C@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C18H22N4O5/c1-3-27-17(25)11-4-6-12(7-5-11)19-18(26)20-13-8-14-16(24)21(2)10-15(23)22(14)9-13/h4-7,13-14H,3,8-10H2,1-2H3,(H2,19,20,26)/t13-,14-/m0/s1
• InChIKey: GHAYJIUNMUGLMV-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]carbamoyl}amino)benzoate
• IUPAC Traditional name: ethyl 4-({[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]carbamoyl}amino)benzoate
• Synonyms: ethyl 4-[({[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]amino}carbonyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.765599
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.31320953
• LogD (pH = 7.4): -0.3132113
• Log P: -0.3132095
• Molar Refractivity: 97.0116 cm^3
• Polarizability: 36.574684 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.1
• LOG S: -3.33
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 5