methyl 3-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 336391
• Molecular Formular: C26H32N4O6
• Molecular Mass: 496.55548
• Monoisotopic Mass: 496.23218476
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1CN(C(=O)C1)CC(C)C)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)C1CN(C(=O)C1)CC(C)C
• InChI: InChI=1S/C26H32N4O6/c1-17(2)14-29-15-18(12-22(29)31)25(33)28-9-7-20-24(26(34)35-3)21(13-23(32)30(20)11-10-28)36-16-19-6-4-5-8-27-19/h4-6,8,13,17-18H,7,9-12,14-16H2,1-3H3
• InChIKey: BJIYVFKOKFURNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-[(1-isobutyl-5-oxo-3-pyrrolidinyl)carbonyl]-7-oxo-9-(2-pyridinylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.18136285
• LogD (pH = 7.4): -0.17358842
• Log P: -0.17348833
• Molar Refractivity: 132.8855 cm^3
• Polarizability: 50.587814 Å^3
• Polar Surface Area: 109.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.1
• LOG S: -2.44
• Polar Surface Area: 111.04 Å^2
• Rotatable Bonds: 6