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

• ChemBase ID: 534199
• Molecular Formular: C21H27N3O3S
• Molecular Mass: 401.52238
• Monoisotopic Mass: 401.17731274
• SMILES: N1(C(=O)c2ncsc2)CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)C(=O)c1cscn1
• InChI: InChI=1S/C21H27N3O3S/c1-26-18-6-3-5-16(19(18)27-2)11-23-9-4-7-21(13-23)8-10-24(14-21)20(25)17-12-28-15-22-17/h3,5-6,12,15H,4,7-11,13-14H2,1-2H3
• InChIKey: WERVGHFRZOCHGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,3-dimethoxyphenyl)methyl]-2-(1,3-thiazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(2,3-dimethoxyphenyl)methyl]-2-(1,3-thiazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(2,3-dimethoxybenzyl)-2-(1,3-thiazol-4-ylcarbonyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.18173681
• LogD (pH = 7.4): 1.5809147
• Log P: 2.2727942
• Molar Refractivity: 110.0868 cm^3
• Polarizability: 42.241165 Å^3
• Polar Surface Area: 54.9 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: 1.91
• LOG S: -2.64
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 3