1,9-dimethyl-4-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 847285
• Molecular Formular: C19H31N3O2
• Molecular Mass: 333.46834
• Monoisotopic Mass: 333.24162725
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCN(CC3)C)cc(oc1C)C(C)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C19H31N3O2/c1-14(2)17-12-16(15(3)24-17)18(23)22-11-10-21(5)19(13-22)6-8-20(4)9-7-19/h12,14H,6-11,13H2,1-5H3
• InChIKey: RWFHTNJLQSKTNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,9-dimethyl-4-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 4-(5-isopropyl-2-methylfuran-3-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 4-(5-isopropyl-2-methyl-3-furoyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.2067044
• LogD (pH = 7.4): -0.08624031
• Log P: 1.4957961
• Molar Refractivity: 98.129 cm^3
• Polarizability: 37.25267 Å^3
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.9
• LOG S: -4.11
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 2