2-(3-phenylpropyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 321211
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CCCc3ccccc3)CC2)ncn[nH]1
• Canonical SMILES: O=C1CC2(CN1CCCc1ccccc1)CCN(CC2)C(=O)c1ncn[nH]1
• InChI: InChI=1S/C20H25N5O2/c26-17-13-20(14-25(17)10-4-7-16-5-2-1-3-6-16)8-11-24(12-9-20)19(27)18-21-15-22-23-18/h1-3,5-6,15H,4,7-14H2,(H,21,22,23)
• InChIKey: YTPYFUHMLVDZMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenylpropyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-(3-phenylpropyl)-8-(2H-1,2,4-triazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-(3-phenylpropyl)-8-(1H-1,2,4-triazol-5-ylcarbonyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1656294
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0814928
• LogD (pH = 7.4): 0.05725213
• Log P: 1.1641251
• Molar Refractivity: 103.7982 cm^3
• Polarizability: 38.721745 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.03
• LOG S: -2.76
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5