1,9-dimethyl-4-(5-phenoxyfuran-2-carbonyl)-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 627411
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: N1(C(=O)c2oc(cc2)Oc2ccccc2)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C21H27N3O3/c1-22-12-10-21(11-13-22)16-24(15-14-23(21)2)20(25)18-8-9-19(27-18)26-17-6-4-3-5-7-17/h3-9H,10-16H2,1-2H3
• InChIKey: KGHKIIGTZFMIRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,9-dimethyl-4-(5-phenoxyfuran-2-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 1,9-dimethyl-4-(5-phenoxyfuran-2-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 1,9-dimethyl-4-(5-phenoxy-2-furoyl)-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8763301
• LogD (pH = 7.4): 0.14913069
• Log P: 1.7187575
• Molar Refractivity: 104.2056 cm^3
• Polarizability: 40.374535 Å^3
• Polar Surface Area: 49.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.57
• LOG S: -4.94
• Polar Surface Area: 49.16 Å^2
• Rotatable Bonds: 3