2-methyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 710054
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: N1(C(C(=O)NCc2c(n3ncnc3)cccc2)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCc1ccccc1n1cncn1)CCNCC2
• InChI: InChI=1S/C19H26N6O/c1-24-12-19(6-8-20-9-7-19)10-17(24)18(26)22-11-15-4-2-3-5-16(15)25-14-21-13-23-25/h2-5,13-14,17,20H,6-12H2,1H3,(H,22,26)
• InChIKey: GLABUUSWFCELMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: 2-methyl-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: 2-methyl-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1925335
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.5795803
• LogD (pH = 7.4): -3.3372445
• Log P: 0.4294414
• Molar Refractivity: 102.3262 cm^3
• Polarizability: 39.57989 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.02
• LOG S: -3.08
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 4