4-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase ID: 393934
• Molecular Formular: C20H31N3O4
• Molecular Mass: 377.47784
• Monoisotopic Mass: 377.23145649
• SMILES: c1(C(=O)N2CC3(OCC2)CNCCOC3)oc(cc1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1ccc(o1)C(=O)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C20H31N3O4/c1-16-4-7-22(8-5-16)12-17-2-3-18(27-17)19(24)23-9-11-26-20(14-23)13-21-6-10-25-15-20/h2-3,16,21H,4-15H2,1H3
• InChIKey: ZJGFKBWCEATXRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC Traditional name: 4-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• Synonyms: 4-{5-[(4-methylpiperidin-1-yl)methyl]-2-furoyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• Polarizability: 39.93265 Å^3
• Polar Surface Area: 67.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.9376016
• LogD (pH = 7.4): -1.6877105
• Log P: 0.5123995
• Molar Refractivity: 102.8647 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 67.18 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 1
• Log P: 0.63
• LOG S: -2.49