2-(cyclopropylmethyl)-8-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 406469
• Molecular Formular: C21H26N6O2
• Molecular Mass: 394.47014
• Monoisotopic Mass: 394.2117241
• SMILES: n1(c2cc(C(=O)N3CC4(CN(C(=O)CC4)CC4CC4)CCC3)ccn2)cnnc1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCCN(C2)C(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C21H26N6O2/c28-19-4-7-21(13-26(19)11-16-2-3-16)6-1-9-25(12-21)20(29)17-5-8-22-18(10-17)27-14-23-24-15-27/h5,8,10,14-16H,1-4,6-7,9,11-13H2
• InChIKey: GQHIRESXVQCUES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylmethyl)-8-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(cyclopropylmethyl)-8-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(cyclopropylmethyl)-8-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.27145162
• LogD (pH = 7.4): 0.2717603
• Log P: 0.27176425
• Molar Refractivity: 120.2011 cm^3
• Polarizability: 40.80286 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.49
• LOG S: -2.97
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4