7-[(2,3-dimethoxyphenyl)methyl]-2-(propane-1-sulfonyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 853039
• Molecular Formular: C20H32N2O4S
• Molecular Mass: 396.54408
• Monoisotopic Mass: 396.20827851
• SMILES: S(=O)(=O)(N1CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C20H32N2O4S/c1-4-13-27(23,24)22-12-10-20(16-22)9-6-11-21(15-20)14-17-7-5-8-18(25-2)19(17)26-3/h5,7-8H,4,6,9-16H2,1-3H3
• InChIKey: SIQMJPRWZDGXAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,3-dimethoxyphenyl)methyl]-2-(propane-1-sulfonyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(2,3-dimethoxyphenyl)methyl]-2-(propane-1-sulfonyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(2,3-dimethoxybenzyl)-2-(propylsulfonyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.13850205
• LogD (pH = 7.4): 1.5180842
• Log P: 1.9005351
• Molar Refractivity: 107.5773 cm^3
• Polarizability: 42.848156 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.98
• LOG S: -3.63
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6