N-[3-(furan-2-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase ID: 845441
• Molecular Formular: C16H25NO3
• Molecular Mass: 279.3746
• Monoisotopic Mass: 279.18344367
• SMILES: C12(OCCC(C1)NCCCc1occc1)CCOCC2
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NCCCc1ccco1
• InChI: InChI=1S/C16H25NO3/c1(3-15-4-2-9-19-15)8-17-14-5-10-20-16(13-14)6-11-18-12-7-16/h2,4,9,14,17H,1,3,5-8,10-13H2
• InChIKey: VJCQNSOSWGDAOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC Traditional name: N-[3-(furan-2-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• Synonyms: 1,9-dioxaspiro[5.5]undec-4-yl[3-(2-furyl)propyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2141726
• LogD (pH = 7.4): -1.7049588
• Log P: 1.0153046
• Molar Refractivity: 78.0475 cm^3
• Polarizability: 30.67089 Å^3
• Polar Surface Area: 43.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.31
• LOG S: -2.7
• Polar Surface Area: 43.63 Å^2
• Rotatable Bonds: 5