(1R,3S)-7-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase ID: 385407
• Molecular Formular: C18H29N3O3
• Molecular Mass: 335.44116
• Monoisotopic Mass: 335.2208918
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCC2([C@H](C[C@H]2O)O)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2O)CC(C)C
• InChI: InChI=1S/C18H29N3O3/c1-4-21-14(10-13(19-21)9-12(2)3)17(24)20-7-5-18(6-8-20)15(22)11-16(18)23/h10,12,15-16,22-23H,4-9,11H2,1-3H3/t15-,16+
• InChIKey: KMNUCUAIYXWRFL-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.42318088
• LogD (pH = 7.4): 0.42325908
• Log P: 0.42326012
• Molar Refractivity: 103.7792 cm^3
• Polarizability: 35.41015 Å^3
• Polar Surface Area: 78.59 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: -0.13
• LOG S: -2.85
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 4