1-methyl-9-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 552218
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CCC2(C(=O)NCCN2C)CC1
• Canonical SMILES: O=C(c1coc2c1C(=O)CCC2)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C18H23N3O4/c1-20-10-7-19-17(24)18(20)5-8-21(9-6-18)16(23)12-11-25-14-4-2-3-13(22)15(12)14/h11H,2-10H2,1H3,(H,19,24)
• InChIKey: BTFITVKNHGMBJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-9-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 1-methyl-9-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 1-methyl-9-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.138725
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1145617
• LogD (pH = 7.4): -0.55331224
• Log P: -0.5383986
• Molar Refractivity: 92.0688 cm^3
• Polarizability: 34.65054 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.83
• LOG S: -2.32
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 1