(1R,3S)-7-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase ID: 486404
• Molecular Formular: C18H29N3O2
• Molecular Mass: 319.44176
• Monoisotopic Mass: 319.22597718
• SMILES: C12([C@H](C[C@H]1O)O)CCN(Cc1nc([nH]c1)CC1CCCC1)CC2
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)Cc1c[nH]c(n1)CC1CCCC1)O
• InChI: InChI=1S/C18H29N3O2/c22-15-10-16(23)18(15)5-7-21(8-6-18)12-14-11-19-17(20-14)9-13-3-1-2-4-13/h11,13,15-16,22-23H,1-10,12H2,(H,19,20)/t15-,16+
• InChIKey: BKHVOWWUTIZLQD-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.227687
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0023826
• LogD (pH = 7.4): 0.46452913
• Log P: 0.74210316
• Molar Refractivity: 89.6022 cm^3
• Polarizability: 35.266647 Å^3
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.08
• LOG S: -0.59
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 4