methyl 9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-3-(naphthalen-1-ylmethyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 600869
• Molecular Formular: C28H31N3O5
• Molecular Mass: 489.56284
• Monoisotopic Mass: 489.22637111
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c3c(ccc1)cccc3)CC2)OCC1CN(C(=O)C1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CC(=O)N(C2)C)cc(=O)n2c1CCN(CC2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C28H31N3O5/c1-29-16-19(14-25(29)32)18-36-24-15-26(33)31-13-12-30(11-10-23(31)27(24)28(34)35-2)17-21-8-5-7-20-6-3-4-9-22(20)21/h3-9,15,19H,10-14,16-18H2,1-2H3
• InChIKey: JRZNJJZBKZEJBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-3-(naphthalen-1-ylmethyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-3-(naphthalen-1-ylmethyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-[(1-methyl-5-oxo-3-pyrrolidinyl)methoxy]-3-(1-naphthylmethyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3977343
• LogD (pH = 7.4): 0.3702314
• Log P: 1.3674217
• Molar Refractivity: 138.5974 cm^3
• Polarizability: 53.705128 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.99
• LOG S: -2.45
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 6