methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-(5-oxopyrrolidine-3-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 388407
• Molecular Formular: C25H27N3O6
• Molecular Mass: 465.49838
• Monoisotopic Mass: 465.1899856
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1CC(=O)NC1)CC2)OC1Cc2c(C1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2Cc3c(C2)cccc3)cc(=O)n2c1CCN(CC2)C(=O)C1CNC(=O)C1
• InChI: InChI=1S/C25H27N3O6/c1-33-25(32)23-19-6-7-27(24(31)17-12-21(29)26-14-17)8-9-28(19)22(30)13-20(23)34-18-10-15-4-2-3-5-16(15)11-18/h2-5,13,17-18H,6-12,14H2,1H3,(H,26,29)
• InChIKey: SOBKSQPHQVEHED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-(5-oxopyrrolidine-3-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-(5-oxopyrrolidine-3-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-[(5-oxo-3-pyrrolidinyl)carbonyl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.944142
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.11695039
• LogD (pH = 7.4): -0.11695036
• Log P: -0.11695025
• Molar Refractivity: 124.6585 cm^3
• Polarizability: 46.923897 Å^3
• Polar Surface Area: 105.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.82
• LOG S: -1.75
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 4