methyl N-{2-[1-(carbamoylmethyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1'-yl]-2-oxoethyl}carbamate

• ChemBase ID: 421087
• Molecular Formular: C17H20N4O5
• Molecular Mass: 360.3645
• Monoisotopic Mass: 360.14336976
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(C(=O)CNC(=O)OC)CC2
• Canonical SMILES: COC(=O)NCC(=O)N1CCC2(C1)c1ccccc1N(C2=O)CC(=O)N
• InChI: InChI=1S/C17H20N4O5/c1-26-16(25)19-8-14(23)20-7-6-17(10-20)11-4-2-3-5-12(11)21(15(17)24)9-13(18)22/h2-5H,6-10H2,1H3,(H2,18,22)(H,19,25)
• InChIKey: FQRHNOOGCWXLKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-{2-[1-(carbamoylmethyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1'-yl]-2-oxoethyl}carbamate
• IUPAC Traditional name: methyl N-{2-[1-(carbamoylmethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]-2-oxoethyl}carbamate
• Synonyms: methyl {2-[1-(2-amino-2-oxoethyl)-2-oxo-1,2-dihydro-1'H-spiro[indole-3,3'-pyrrolidin]-1'-yl]-2-oxoethyl}carbamate (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.23468
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5984977
• LogD (pH = 7.4): -1.5984983
• Log P: -1.5984977
• Molar Refractivity: 90.1513 cm^3
• Polarizability: 34.772396 Å^3
• Polar Surface Area: 122.04 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: -0.36
• LOG S: -2.83
• Polar Surface Area: 122.04 Å^2
• Rotatable Bonds: 5