methyl 4-[(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)carbamoyl]piperazine-1-carboxylate

• ChemBase ID: 644285
• Molecular Formular: C18H20N4O5
• Molecular Mass: 372.3752
• Monoisotopic Mass: 372.14336976
• SMILES: N1(C(=O)c2c(C1=O)ccc(NC(=O)N1CCN(C(=O)OC)CC1)c2)C1CC1
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)Nc1ccc2c(c1)C(=O)N(C2=O)C1CC1
• InChI: InChI=1S/C18H20N4O5/c1-27-18(26)21-8-6-20(7-9-21)17(25)19-11-2-5-13-14(10-11)16(24)22(15(13)23)12-3-4-12/h2,5,10,12H,3-4,6-9H2,1H3,(H,19,25)
• InChIKey: GTCPHQAEMPDJJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)carbamoyl]piperazine-1-carboxylate
• IUPAC Traditional name: methyl 4-[(2-cyclopropyl-1,3-dioxoisoindol-5-yl)carbamoyl]piperazine-1-carboxylate
• Synonyms: methyl 4-{[(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)amino]carbonyl}piperazine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.555686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42748562
• LogD (pH = 7.4): 0.42748278
• Log P: 0.42748564
• Molar Refractivity: 96.7007 cm^3
• Polarizability: 35.48098 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.36
• LOG S: -2.22
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 3