2-methyl-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 632092
• Molecular Formular: C18H25N7O
• Molecular Mass: 355.4374
• Monoisotopic Mass: 355.21205846
• SMILES: n1c(n[nH]c1CNC(=O)C1N(CC2(C1)CCNCC2)C)c1ccncc1
• Canonical SMILES: CN1CC2(CC1C(=O)NCc1[nH]nc(n1)c1ccncc1)CCNCC2
• InChI: InChI=1S/C18H25N7O/c1-25-12-18(4-8-20-9-5-18)10-14(25)17(26)21-11-15-22-16(24-23-15)13-2-6-19-7-3-13/h2-3,6-7,14,20H,4-5,8-12H2,1H3,(H,21,26)(H,22,23,24)
• InChIKey: XLEOQERRSVJYJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: 2-methyl-N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: 2-methyl-N-{[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.578433
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.770168
• LogD (pH = 7.4): -2.9511578
• Log P: -1.7840238
• Molar Refractivity: 110.2331 cm^3
• Polarizability: 38.694416 Å^3
• Polar Surface Area: 98.83 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: -0.43
• LOG S: -2.73
• Polar Surface Area: 98.83 Å^2
• Rotatable Bonds: 4