methyl 9-(cyclopentyloxy)-7-oxo-3-(oxolane-3-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 711670
• Molecular Formular: C21H28N2O6
• Molecular Mass: 404.45682
• Monoisotopic Mass: 404.19473663
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1COCC1)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C(=O)C1CCOC1
• InChI: InChI=1S/C21H28N2O6/c1-27-21(26)19-16-6-8-22(20(25)14-7-11-28-13-14)9-10-23(16)18(24)12-17(19)29-15-4-2-3-5-15/h12,14-15H,2-11,13H2,1H3
• InChIKey: BILCYZTVVDFCMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-(cyclopentyloxy)-7-oxo-3-(oxolane-3-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-(cyclopentyloxy)-7-oxo-3-(oxolane-3-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-(cyclopentyloxy)-7-oxo-3-(tetrahydro-3-furanylcarbonyl)-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): 0.23491777
• LogD (pH = 7.4): 0.23491791
• Log P: 0.23491792
• Molar Refractivity: 107.0199 cm^3
• Polarizability: 40.667538 Å^3
• Polar Surface Area: 85.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.2
• LOG S: -1.33
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 4