2-[(3,4,5-trimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane

• ChemBase ID: 699801
• Molecular Formular: C18H28N2O3
• Molecular Mass: 320.42652
• Monoisotopic Mass: 320.20999277
• SMILES: c1(c(cc(cc1OC)CN1CC2(CC1)CCNCC2)OC)OC
• Canonical SMILES: COc1cc(CN2CCC3(C2)CCNCC3)cc(c1OC)OC
• InChI: InChI=1S/C18H28N2O3/c1-21-15-10-14(11-16(22-2)17(15)23-3)12-20-9-6-18(13-20)4-7-19-8-5-18/h10-11,19H,4-9,12-13H2,1-3H3
• InChIKey: CLAUYBLBNLPNFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4,5-trimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-[(3,4,5-trimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane
• Synonyms: 2-(3,4,5-trimethoxybenzyl)-2,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.7892756
• LogD (pH = 7.4): -2.6016786
• Log P: 1.4504557
• Molar Refractivity: 91.6312 cm^3
• Polarizability: 36.048878 Å^3
• Polar Surface Area: 42.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.59
• LOG S: -1.89
• Polar Surface Area: 42.96 Å^2
• Rotatable Bonds: 5