3-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 597644
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1n(cnc1)C1CCCC1
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1cncn1C1CCCC1)CCNCC2
• InChI: InChI=1S/C16H23N5O2/c22-14-16(5-7-17-8-6-16)19-15(23)20(14)10-13-9-18-11-21(13)12-3-1-2-4-12/h9,11-12,17H,1-8,10H2,(H,19,23)
• InChIKey: JVXFNMVGVBYDQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-[(3-cyclopentylimidazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4712105
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.93766
• LogD (pH = 7.4): -2.8024437
• Log P: -0.44640043
• Molar Refractivity: 84.8938 cm^3
• Polarizability: 32.795315 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.26
• LOG S: -3.05
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3