7-[(2,3-dimethoxyphenyl)methyl]-2-(pyrazin-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 822116
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(c2nccnc2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1=O)CCN(C2)c1cnccn1
• InChI: InChI=1S/C21H26N4O3/c1-27-17-6-3-5-16(19(17)28-2)14-24-11-4-7-21(20(24)26)8-12-25(15-21)18-13-22-9-10-23-18/h3,5-6,9-10,13H,4,7-8,11-12,14-15H2,1-2H3
• InChIKey: OMEQIMCXYOQNPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,3-dimethoxyphenyl)methyl]-2-(pyrazin-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-[(2,3-dimethoxyphenyl)methyl]-2-(pyrazin-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(2,3-dimethoxybenzyl)-2-(2-pyrazinyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6013308
• LogD (pH = 7.4): 1.6014405
• Log P: 1.601442
• Molar Refractivity: 106.6382 cm^3
• Polarizability: 40.640976 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: 5
• H Donor: 0
• Log P: 1.74
• LOG S: -3.19
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 3