1-{2-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl}ethan-1-one

• ChemBase ID: 434096
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: N1(C(C(=O)N2CCN(c3c(C)cccc3)CCC2)CCC1)C(=O)C
• Canonical SMILES: O=C(C1CCCN1C(=O)C)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C19H27N3O2/c1-15-7-3-4-8-17(15)20-10-6-11-21(14-13-20)19(24)18-9-5-12-22(18)16(2)23/h3-4,7-8,18H,5-6,9-14H2,1-2H3
• InChIKey: QZMCOGGAQOEKSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{2-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl}ethanone
• Synonyms: 1-(1-acetylprolyl)-4-(2-methylphenyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3379188
• LogD (pH = 7.4): 1.4629791
• Log P: 1.4648314
• Molar Refractivity: 95.701 cm^3
• Polarizability: 36.291843 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.36
• LOG S: -2.76
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2