4-[5-(hydroxymethyl)furan-2-carbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 836231
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: N1(C(=O)c2oc(cc2)CO)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C16H23N3O4/c1-18-8-9-19(15(22)13-3-2-12(10-20)23-13)11-16(18)5-4-14(21)17-7-6-16/h2-3,20H,4-11H2,1H3,(H,17,21)
• InChIKey: CGJJRHKDKMUBHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(hydroxymethyl)furan-2-carbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-[5-(hydroxymethyl)furan-2-carbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-[5-(hydroxymethyl)-2-furoyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Polarizability: 32.25953 Å^3
• Polar Surface Area: 86.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.4455
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3906972
• LogD (pH = 7.4): -1.7439133
• Log P: -1.376383
• Molar Refractivity: 84.7783 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 86.02 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 2
• Log P: -1.56
• LOG S: -1.52