8-[(2,2-dimethyloxan-4-yl)methyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 665520
• Molecular Formular: C24H36N2O3
• Molecular Mass: 400.55424
• Monoisotopic Mass: 400.27259302
• SMILES: N1(C(=O)CC2(C1)CCN(CC1CC(OCC1)(C)C)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C24H36N2O3/c1-23(2)14-20(7-12-29-23)16-25-10-8-24(9-11-25)15-22(27)26(18-24)17-19-5-4-6-21(13-19)28-3/h4-6,13,20H,7-12,14-18H2,1-3H3
• InChIKey: LQRBKGHHLAKVIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2,2-dimethyloxan-4-yl)methyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[(2,2-dimethyloxan-4-yl)methyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-2-(3-methoxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1509192
• LogD (pH = 7.4): -0.30630982
• Log P: 2.3158846
• Molar Refractivity: 115.9755 cm^3
• Polarizability: 45.390076 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.33
• LOG S: -4.96
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5