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

• ChemBase ID: 627492
• Molecular Formular: C21H28N4O4
• Molecular Mass: 400.47142
• Monoisotopic Mass: 400.2110554
• SMILES: c1(C(=O)N2CC3(CN(Cc4c(c(OC)ccc4)OC)CCC3)CC2)nonc1C
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)C(=O)c1nonc1C
• InChI: InChI=1S/C21H28N4O4/c1-15-18(23-29-22-15)20(26)25-11-9-21(14-25)8-5-10-24(13-21)12-16-6-4-7-17(27-2)19(16)28-3/h4,6-7H,5,8-14H2,1-3H3
• InChIKey: AAPDWRNQFLASNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.0555372
• LogD (pH = 7.4): 0.6978077
• Log P: 1.334217
• Molar Refractivity: 109.8405 cm^3
• Polarizability: 41.365948 Å^3
• Polar Surface Area: 80.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.45
• LOG S: -2.2
• Polar Surface Area: 80.93 Å^2
• Rotatable Bonds: 3