7-[(2,3-dimethoxyphenyl)methyl]-2-(ethanesulfonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 320039
• Molecular Formular: C19H28N2O5S
• Molecular Mass: 396.50102
• Monoisotopic Mass: 396.17189301
• SMILES: S(=O)(=O)(N1CC2(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CC1)CC
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1=O)CCN(C2)S(=O)(=O)CC
• InChI: InChI=1S/C19H28N2O5S/c1-4-27(23,24)21-12-10-19(14-21)9-6-11-20(18(19)22)13-15-7-5-8-16(25-2)17(15)26-3/h5,7-8H,4,6,9-14H2,1-3H3
• InChIKey: KRKGUQLHOOGLAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,3-dimethoxyphenyl)methyl]-2-(ethanesulfonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-[(2,3-dimethoxyphenyl)methyl]-2-(ethanesulfonyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(2,3-dimethoxybenzyl)-2-(ethylsulfonyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.78213924
• LogD (pH = 7.4): 0.7821394
• Log P: 0.7821394
• Molar Refractivity: 102.8846 cm^3
• Polarizability: 40.73355 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.81
• LOG S: -3.64
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5