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

• ChemBase ID: 844333
• Molecular Formular: C26H31N3O6
• Molecular Mass: 481.54084
• Monoisotopic Mass: 481.22128573
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCc1ccccc1)CC2)OCCN1C(=O)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC2)C(=O)CCc1ccccc1
• InChI: InChI=1S/C26H31N3O6/c1-34-26(33)25-20-11-13-28(23(31)10-9-19-6-3-2-4-7-19)14-15-29(20)24(32)18-21(25)35-17-16-27-12-5-8-22(27)30/h2-4,6-7,18H,5,8-17H2,1H3
• InChIKey: DDLHDFXNFUIVHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-(3-phenylpropanoyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-(3-phenylpropanoyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 7-oxo-9-[2-(2-oxo-1-pyrrolidinyl)ethoxy]-3-(3-phenylpropanoyl)-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): 0.4993216
• LogD (pH = 7.4): 0.49932176
• Log P: 0.49932176
• Molar Refractivity: 131.1195 cm^3
• Polarizability: 49.625774 Å^3
• Polar Surface Area: 96.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.1
• LOG S: -2.32
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 8