1-methyl-4-(5-methyl-2-phenylfuran-3-carbonyl)-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 573663
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)N1CC2(N(CC1)C)CCNCC2
• Canonical SMILES: Cc1cc(c(o1)c1ccccc1)C(=O)N1CCN(C2(C1)CCNCC2)C
• InChI: InChI=1S/C21H27N3O2/c1-16-14-18(19(26-16)17-6-4-3-5-7-17)20(25)24-13-12-23(2)21(15-24)8-10-22-11-9-21/h3-7,14,22H,8-13,15H2,1-2H3
• InChIKey: JIEXBOSMYMCKII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(5-methyl-2-phenylfuran-3-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 1-methyl-4-(5-methyl-2-phenylfuran-3-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 1-methyl-4-(5-methyl-2-phenyl-3-furoyl)-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3523238
• LogD (pH = 7.4): -0.8673057
• Log P: 1.592918
• Molar Refractivity: 103.7027 cm^3
• Polarizability: 40.933407 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.78
• LOG S: -4.15
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 2