3-methyl-9-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-3,9-diazaspiro[5.6]dodecane

• ChemBase ID: 430282
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: C(=O)(N1CCC2(CCN(CC2)C)CCC1)c1cc(c2ncn[nH]2)ccc1
• Canonical SMILES: CN1CCC2(CC1)CCCN(CC2)C(=O)c1cccc(c1)c1[nH]ncn1
• InChI: InChI=1S/C20H27N5O/c1-24-11-7-20(8-12-24)6-3-10-25(13-9-20)19(26)17-5-2-4-16(14-17)18-21-15-22-23-18/h2,4-5,14-15H,3,6-13H2,1H3,(H,21,22,23)
• InChIKey: UXDGPQRLZSMGOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-9-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-3,9-diazaspiro[5.6]dodecane
• IUPAC Traditional name: 3-methyl-9-[3-(2H-1,2,4-triazol-3-yl)benzoyl]-3,9-diazaspiro[5.6]dodecane
• Synonyms: 3-methyl-9-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-3,9-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.261279
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4022082
• LogD (pH = 7.4): -0.4027261
• Log P: 0.40879062
• Molar Refractivity: 115.1845 cm^3
• Polarizability: 39.67904 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.53
• LOG S: -3.08
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2