methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 387019
• Molecular Formular: C28H37N3O5
• Molecular Mass: 495.61048
• Monoisotopic Mass: 495.2733213
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(N2CCCC2)cc1)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C28H37N3O5/c1-34-28(33)27-24-11-14-29(19-21-7-9-22(10-8-21)30-12-3-4-13-30)15-16-31(24)26(32)18-25(27)36-20-23-6-2-5-17-35-23/h7-10,18,23H,2-6,11-17,19-20H2,1H3
• InChIKey: CLMYMJJIRNLNAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 7-oxo-3-[4-(1-pyrrolidinyl)benzyl]-9-(tetrahydro-2H-pyran-2-ylmethoxy)-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): 0.32326484
• LogD (pH = 7.4): 2.0778012
• Log P: 2.6224492
• Molar Refractivity: 141.7777 cm^3
• Polarizability: 53.476414 Å^3
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.83
• LOG S: -4.33
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 7