4-(naphthalen-2-ylmethyl)-1-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-1,4-diazepan-5-one

• ChemBase ID: 747917
• Molecular Formular: C26H30N2O4
• Molecular Mass: 434.5274
• Monoisotopic Mass: 434.22055745
• SMILES: C1(C(=O)N2CCC(=O)N(Cc3cc4c(cc3)cccc4)CC2)C2(OC(=O)C1)CCCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)N1CCN(C(=O)CC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H30N2O4/c29-23-10-13-27(25(31)22-17-24(30)32-26(22)11-4-1-5-12-26)14-15-28(23)18-19-8-9-20-6-2-3-7-21(20)16-19/h2-3,6-9,16,22H,1,4-5,10-15,17-18H2
• InChIKey: LPOGDTDXQKGPTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(naphthalen-2-ylmethyl)-1-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-1,4-diazepan-5-one
• IUPAC Traditional name: 4-(naphthalen-2-ylmethyl)-1-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-1,4-diazepan-5-one
• Synonyms: 4-(2-naphthylmethyl)-1-[(2-oxo-1-oxaspiro[4.5]dec-4-yl)carbonyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.253176
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7894824
• LogD (pH = 7.4): 2.7894826
• Log P: 2.7894826
• Molar Refractivity: 120.4068 cm^3
• Polarizability: 48.284626 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.55
• LOG S: -3.11
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3