methyl 9-(cyclopentyloxy)-7-oxo-3-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 364289
• Molecular Formular: C23H30N4O6
• Molecular Mass: 458.5075
• Monoisotopic Mass: 458.2165347
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCC1=NNC(=O)CC1)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C(=O)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C23H30N4O6/c1-32-23(31)22-17-10-11-26(20(29)9-7-15-6-8-19(28)25-24-15)12-13-27(17)21(30)14-18(22)33-16-4-2-3-5-16/h14,16H,2-13H2,1H3,(H,25,28)
• InChIKey: JKFHDFOGUASVID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-(cyclopentyloxy)-7-oxo-3-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-(cyclopentyloxy)-7-oxo-3-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-(cyclopentyloxy)-7-oxo-3-[3-(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)propanoyl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.884602
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.2715643
• LogD (pH = 7.4): -0.271531
• Log P: -0.27151778
• Molar Refractivity: 120.6412 cm^3
• Polarizability: 45.622696 Å^3
• Polar Surface Area: 117.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.11
• LOG S: -4.07
• Polar Surface Area: 119.3 Å^2
• Rotatable Bonds: 6