7-[(2,3-dimethoxyphenyl)methyl]-2-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 543655
• Molecular Formular: C21H28N4O3S
• Molecular Mass: 416.53702
• Monoisotopic Mass: 416.18821178
• SMILES: c1(C(=O)N2CC3(CN(Cc4c(c(OC)ccc4)OC)CCC3)CC2)c(nns1)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)C(=O)c1snnc1C
• InChI: InChI=1S/C21H28N4O3S/c1-15-19(29-23-22-15)20(26)25-11-9-21(14-25)8-5-10-24(13-21)12-16-6-4-7-17(27-2)18(16)28-3/h4,6-7H,5,8-14H2,1-3H3
• InChIKey: GAVJICDNADQKTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,3-dimethoxyphenyl)methyl]-2-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(2,3-dimethoxyphenyl)methyl]-2-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(2,3-dimethoxybenzyl)-2-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.34311014
• LogD (pH = 7.4): 1.4154607
• Log P: 2.0806983
• Molar Refractivity: 113.924 cm^3
• Polarizability: 43.176365 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.64
• LOG S: -2.64
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 3