methyl 3-[2-(cyclohex-1-en-1-yl)acetyl]-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 554507
• Molecular Formular: C25H34N2O6
• Molecular Mass: 458.54726
• Monoisotopic Mass: 458.24168682
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CC1=CCCCC1)CC2)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C25H34N2O6/c1-31-25(30)24-20-10-11-26(22(28)15-18-7-3-2-4-8-18)12-13-27(20)23(29)16-21(24)33-17-19-9-5-6-14-32-19/h7,16,19H,2-6,8-15,17H2,1H3
• InChIKey: UFGCIECKZOQEFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[2-(cyclohex-1-en-1-yl)acetyl]-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[2-(cyclohex-1-en-1-yl)acetyl]-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(1-cyclohexen-1-ylacetyl)-7-oxo-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: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5075529
• LogD (pH = 7.4): 1.5075533
• Log P: 1.5075533
• Molar Refractivity: 126.094 cm^3
• Polarizability: 47.74888 Å^3
• Polar Surface Area: 85.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.46
• LOG S: -4.49
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 6