methyl 9-[2-(2-fluorophenyl)ethoxy]-7-oxo-3-[(1R,2S)-2-propylcyclopropanecarbonyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 340477
• Molecular Formular: C26H31FN2O5
• Molecular Mass: 470.5331432
• Monoisotopic Mass: 470.22170032
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)[C@@H]1C[C@@H]1CCC)CC2)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: CCC[C@H]1C[C@H]1C(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCCc1ccccc1F
• InChI: InChI=1S/C26H31FN2O5/c1-3-6-18-15-19(18)25(31)28-11-9-21-24(26(32)33-2)22(16-23(30)29(21)13-12-28)34-14-10-17-7-4-5-8-20(17)27/h4-5,7-8,16,18-19H,3,6,9-15H2,1-2H3/t18-,19+/m0/s1
• InChIKey: JETYXHRTNNUMPD-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-[2-(2-fluorophenyl)ethoxy]-7-oxo-3-[(1R,2S)-2-propylcyclopropanecarbonyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-[2-(2-fluorophenyl)ethoxy]-7-oxo-3-[(1R,2S)-2-propylcyclopropanecarbonyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-[2-(2-fluorophenyl)ethoxy]-7-oxo-3-{[(1R*,2S*)-2-propylcyclopropyl]carbonyl}-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8596597
• LogD (pH = 7.4): 2.8596604
• Log P: 2.8596604
• Molar Refractivity: 127.3448 cm^3
• Polarizability: 48.004986 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.47
• LOG S: -5.79
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 6