7-[(2,3-dimethoxyphenyl)methyl]-2-(ethanesulfonyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 480252
• Molecular Formular: C19H30N2O4S
• Molecular Mass: 382.5175
• Monoisotopic Mass: 382.19262845
• SMILES: S(=O)(=O)(N1CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1)CC
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)S(=O)(=O)CC
• InChI: InChI=1S/C19H30N2O4S/c1-4-26(22,23)21-12-10-19(15-21)9-6-11-20(14-19)13-16-7-5-8-17(24-2)18(16)25-3/h5,7-8H,4,6,9-15H2,1-3H3
• InChIKey: MUBKZEMPXZJEHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.66102445
• LogD (pH = 7.4): 0.99556184
• Log P: 1.3780127
• Molar Refractivity: 103.0533 cm^3
• Polarizability: 41.01018 Å^3
• Polar Surface Area: 59.08 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: 2.45
• LOG S: -3.07
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5