9-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 736317
• Molecular Formular: C20H29N7O
• Molecular Mass: 383.49056
• Monoisotopic Mass: 383.24335858
• SMILES: c1(n(cnn1)CC)CN1CCC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CC1
• Canonical SMILES: CCn1cnnc1CN1CCC2(CC1)CCC(=O)N(C2)Cc1ncc(nc1)C
• InChI: InChI=1S/C20H29N7O/c1-3-26-15-23-24-18(26)13-25-8-6-20(7-9-25)5-4-19(28)27(14-20)12-17-11-21-16(2)10-22-17/h10-11,15H,3-9,12-14H2,1-2H3
• InChIKey: DUUAPXXBGMLWEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.6769776
• LogD (pH = 7.4): -1.2830151
• Log P: -1.124115
• Molar Refractivity: 108.2742 cm^3
• Polarizability: 40.97731 Å^3
• Polar Surface Area: 80.04 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: -0.02
• LOG S: -3.29
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5