N-[2-(3-propoxyphenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase ID: 719392
• Molecular Formular: C20H31NO3
• Molecular Mass: 333.46504
• Monoisotopic Mass: 333.23039386
• SMILES: C12(OCCC(C1)NCCc1cc(OCCC)ccc1)CCOCC2
• Canonical SMILES: CCCOc1cccc(c1)CCNC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C20H31NO3/c1-2-11-23-19-5-3-4-17(15-19)6-10-21-18-7-12-24-20(16-18)8-13-22-14-9-20/h3-5,15,18,21H,2,6-14,16H2,1H3
• InChIKey: JTUPMVPEBAQLEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8404439
• LogD (pH = 7.4): -0.30884758
• Log P: 2.3880558
• Molar Refractivity: 96.6374 cm^3
• Polarizability: 38.16253 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.09
• LOG S: -3.93
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 7