2-[2-(1H-imidazol-4-yl)ethyl]-8-(5-methoxyfuran-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 329259
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCc3nc[nH]c3)CCC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C20H26N4O4/c1-27-18-4-3-16(28-18)19(26)24-9-2-7-20(13-24)8-5-17(25)23(12-20)10-6-15-11-21-14-22-15/h3-4,11,14H,2,5-10,12-13H2,1H3,(H,21,22)
• InChIKey: DNHGXRLWTVONJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(5-methoxyfuran-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(5-methoxyfuran-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(5-methoxy-2-furoyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5609775
• LogD (pH = 7.4): 0.1760373
• Log P: 0.22804315
• Molar Refractivity: 101.7899 cm^3
• Polarizability: 39.044727 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.26
• LOG S: -3.09
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 5