6-(benzyloxy)-1-(2-methylpropyl)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-2-one

• ChemBase ID: 866009
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: N1(C(=O)[C@H]2NC(=O)CC2)CC(=O)N(CC(C1)OCc1ccccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccc2)CN(CC1=O)C(=O)[C@@H]1CCC(=O)N1)C
• InChI: InChI=1S/C21H29N3O4/c1-15(2)10-23-11-17(28-14-16-6-4-3-5-7-16)12-24(13-20(23)26)21(27)18-8-9-19(25)22-18/h3-7,15,17-18H,8-14H2,1-2H3,(H,22,25)/t17?,18-/m0/s1
• InChIKey: JRKNIYSASWHEMY-ZVAWYAOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-1-(2-methylpropyl)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(benzyloxy)-1-(2-methylpropyl)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-2-one
• Synonyms: 6-(benzyloxy)-1-isobutyl-4-{[(2S)-5-oxo-2-pyrrolidinyl]carbonyl}-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.475283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.67917514
• LogD (pH = 7.4): 0.6791432
• Log P: 0.67917556
• Molar Refractivity: 104.5051 cm^3
• Polarizability: 40.834526 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.22
• LOG S: -0.97
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5