1-(1-cyclobutylethyl)-4-(cyclopropylmethyl)-1,4-diazepan-5-one

• ChemBase ID: 584170
• Molecular Formular: C15H26N2O
• Molecular Mass: 250.37974
• Monoisotopic Mass: 250.20451346
• SMILES: N1(C(=O)CCN(C(C2CCC2)C)CC1)CC1CC1
• Canonical SMILES: CC(N1CCN(C(=O)CC1)CC1CC1)C1CCC1
• InChI: InChI=1S/C15H26N2O/c1-12(14-3-2-4-14)16-8-7-15(18)17(10-9-16)11-13-5-6-13/h12-14H,2-11H2,1H3
• InChIKey: HXDFNOSCIZQYRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-cyclobutylethyl)-4-(cyclopropylmethyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(1-cyclobutylethyl)-4-(cyclopropylmethyl)-1,4-diazepan-5-one
• Synonyms: 1-(1-cyclobutylethyl)-4-(cyclopropylmethyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.3667432
• LogD (pH = 7.4): 0.25881258
• Log P: 1.7963483
• Molar Refractivity: 73.3225 cm^3
• Polarizability: 28.905312 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.86
• LOG S: -0.86
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4