4-{3-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}piperazin-2-one

• ChemBase ID: 362063
• Molecular Formular: C26H32N4O6
• Molecular Mass: 496.55548
• Monoisotopic Mass: 496.23218476
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)CC(Cc1cc2c(OCO2)cc1)C)C(=O)N1CC(=O)NCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCNC(=O)C1)CCN(CC2)CC(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C26H32N4O6/c1-17(11-18-3-4-20-21(12-18)36-16-35-20)14-28-7-5-19-25(26(33)29-8-6-27-23(31)15-29)22(34-2)13-24(32)30(19)10-9-28/h3-4,12-13,17H,5-11,14-16H2,1-2H3,(H,27,31)
• InChIKey: PZIVAKZSZUJYKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}piperazin-2-one
• IUPAC Traditional name: 4-{3-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}piperazin-2-one
• Synonyms: 3-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-9-methoxy-10-[(3-oxo-1-piperazinyl)carbonyl]-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.960778
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.47504
• LogD (pH = 7.4): -0.7161151
• Log P: -0.04873965
• Molar Refractivity: 134.2279 cm^3
• Polarizability: 50.941967 Å^3
• Polar Surface Area: 100.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.52
• LOG S: -1.12
• Polar Surface Area: 102.34 Å^2
• Rotatable Bonds: 5