methyl 9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-3-{[4-(propan-2-yloxy)phenyl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 858740
• Molecular Formular: C27H35N3O6
• Molecular Mass: 497.5833
• Monoisotopic Mass: 497.25258586
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(OC(C)C)cc1)OCC1CN(C(=O)C1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CC(=O)N(C2)C)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C27H35N3O6/c1-18(2)36-21-7-5-19(6-8-21)16-29-10-9-22-26(27(33)34-4)23(14-25(32)30(22)12-11-29)35-17-20-13-24(31)28(3)15-20/h5-8,14,18,20H,9-13,15-17H2,1-4H3
• InChIKey: AFXYZLBLRKWUCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-3-{[4-(propan-2-yloxy)phenyl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[(4-isopropoxyphenyl)methyl]-9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(4-isopropoxybenzyl)-9-[(1-methyl-5-oxo-3-pyrrolidinyl)methoxy]-7-oxo-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): -0.9536532
• LogD (pH = 7.4): 0.6645836
• Log P: 0.99365675
• Molar Refractivity: 137.7778 cm^3
• Polarizability: 52.435944 Å^3
• Polar Surface Area: 88.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.57
• LOG S: -2.22
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 7