8-(1H-imidazol-2-ylmethyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 774550
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1ncc[nH]1)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)Cc1ncc[nH]1
• InChI: InChI=1S/C16H26N4O2/c1-2-7-20-12-16(10-13(20)15(21)22)3-8-19(9-4-16)11-14-17-5-6-18-14/h5-6,13H,2-4,7-12H2,1H3,(H,17,18)(H,21,22)
• InChIKey: IEGOIMBXJOYAMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1H-imidazol-2-ylmethyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-(1H-imidazol-2-ylmethyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-(1H-imidazol-2-ylmethyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6289065
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.244763
• LogD (pH = 7.4): -2.4745853
• Log P: -1.933789
• Molar Refractivity: 84.9206 cm^3
• Polarizability: 33.195213 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.8
• LOG S: -4.19
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 5