4-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 567938
• Molecular Formular: C20H33N5O
• Molecular Mass: 359.50892
• Monoisotopic Mass: 359.2685107
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C20H33N5O/c1-24-10-11-25(15-20(24)7-6-19(26)21-9-8-20)14-17-13-22-18(23-17)12-16-4-2-3-5-16/h13,16H,2-12,14-15H2,1H3,(H,21,26)(H,22,23)
• InChIKey: XUQBJVMOZKWLID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.234771
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.965174
• LogD (pH = 7.4): -0.569304
• Log P: 0.99772507
• Molar Refractivity: 103.4145 cm^3
• Polarizability: 40.443382 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.34
• LOG S: -2.84
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 4