9-{[2-(butan-2-yloxy)-3-methoxyphenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 620967
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: c1(c(CN2CCC3(CNC(=O)CC3)CC2)cccc1OC)OC(CC)C
• Canonical SMILES: CCC(Oc1c(cccc1OC)CN1CCC2(CC1)CCC(=O)NC2)C
• InChI: InChI=1S/C21H32N2O3/c1-4-16(2)26-20-17(6-5-7-18(20)25-3)14-23-12-10-21(11-13-23)9-8-19(24)22-15-21/h5-7,16H,4,8-15H2,1-3H3,(H,22,24)
• InChIKey: LCEDMGRMZDLTJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[2-(butan-2-yloxy)-3-methoxyphenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-{[3-methoxy-2-(sec-butoxy)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(2-sec-butoxy-3-methoxybenzyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.100831
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13004145
• LogD (pH = 7.4): 1.6432364
• Log P: 2.5560727
• Molar Refractivity: 103.4839 cm^3
• Polarizability: 40.57797 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -3.57
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6