1-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)-3-(pyrazin-2-yl)propan-1-one

• ChemBase ID: 696058
• Molecular Formular: C25H34N4O
• Molecular Mass: 406.56366
• Monoisotopic Mass: 406.27326173
• SMILES: N1(C(=O)CCc2nccnc2)CC2(CN(Cc3ccc(cc3)C(C)C)CCC2)CC1
• Canonical SMILES: CC(c1ccc(cc1)CN1CCCC2(C1)CCN(C2)C(=O)CCc1nccnc1)C
• InChI: InChI=1S/C25H34N4O/c1-20(2)22-6-4-21(5-7-22)17-28-14-3-10-25(18-28)11-15-29(19-25)24(30)9-8-23-16-26-12-13-27-23/h4-7,12-13,16,20H,3,8-11,14-15,17-19H2,1-2H3
• InChIKey: QSOPSUBRLFQWCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)-3-(pyrazin-2-yl)propan-1-one
• IUPAC Traditional name: 1-{7-[(4-isopropylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(pyrazin-2-yl)propan-1-one
• Synonyms: 7-(4-isopropylbenzyl)-2-[3-(2-pyrazinyl)propanoyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5026183
• LogD (pH = 7.4): 1.1295379
• Log P: 2.651808
• Molar Refractivity: 120.4296 cm^3
• Polarizability: 46.959335 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.86
• LOG S: -3.81
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5