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

• ChemBase ID: 715692
• Molecular Formular: C17H23N7O
• Molecular Mass: 341.41082
• Monoisotopic Mass: 341.19640839
• SMILES: n1(c2c(CNC(=O)C3NCC4(C3)CCNCC4)cccn2)ncnc1
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCc1cccnc1n1cncn1
• InChI: InChI=1S/C17H23N7O/c25-16(14-8-17(10-22-14)3-6-18-7-4-17)21-9-13-2-1-5-20-15(13)24-12-19-11-23-24/h1-2,5,11-12,14,18,22H,3-4,6-10H2,(H,21,25)
• InChIKey: VXBOVSPNLWMCSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.922109
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -7.0176525
• LogD (pH = 7.4): -5.72764
• Log P: -0.57682145
• Molar Refractivity: 95.1881 cm^3
• Polarizability: 36.186234 Å^3
• Polar Surface Area: 96.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.91
• LOG S: -1.37
• Polar Surface Area: 96.76 Å^2
• Rotatable Bonds: 4