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

• ChemBase ID: 498081
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: n1(c(nnc1)CNC(=O)C1NCC2(C1)CCNCC2)CCc1ccccc1
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCc1nncn1CCc1ccccc1
• InChI: InChI=1S/C20H28N6O/c27-19(17-12-20(14-23-17)7-9-21-10-8-20)22-13-18-25-24-15-26(18)11-6-16-4-2-1-3-5-16/h1-5,15,17,21,23H,6-14H2,(H,22,27)
• InChIKey: DBLLXAPHORGGQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.194118
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -6.562698
• LogD (pH = 7.4): -5.272499
• Log P: -0.121850245
• Molar Refractivity: 106.258 cm^3
• Polarizability: 40.60089 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.31
• LOG S: -3.46
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 6