2-{2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2-azaspiro[4.4]nonan-3-one

• ChemBase ID: 518058
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: N1(C(=O)CC2(C1)CCCC2)CC(=O)N1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)c1ccco1)CN1CC2(CC1=O)CCCC2
• InChI: InChI=1S/C20H27N3O4/c24-17-13-20(6-1-2-7-20)15-23(17)14-18(25)21-8-4-9-22(11-10-21)19(26)16-5-3-12-27-16/h3,5,12H,1-2,4,6-11,13-15H2
• InChIKey: SBCBGGQTNGRNHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2-azaspiro[4.4]nonan-3-one
• IUPAC Traditional name: 2-{2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2-azaspiro[4.4]nonan-3-one
• Synonyms: 2-{2-[4-(2-furoyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2-azaspiro[4.4]nonan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.464998
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.020760674
• LogD (pH = 7.4): -0.020760566
• Log P: -0.020760564
• Molar Refractivity: 99.3724 cm^3
• Polarizability: 37.957054 Å^3
• Polar Surface Area: 74.07 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: 1.13
• LOG S: -2.89
• Polar Surface Area: 74.07 Å^2
• Rotatable Bonds: 3