(1R,3S)-7-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 719523
• Molecular Formular: C18H30ClN3O2
• Molecular Mass: 355.9027
• Monoisotopic Mass: 355.2026549
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CCC2([C@@H](C[C@@H]2OCC)O)CC1
• Canonical SMILES: CCCCc1[nH]c(c(n1)CN1CCC2(CC1)[C@H](O)C[C@@H]2OCC)Cl
• InChI: InChI=1S/C18H30ClN3O2/c1-3-5-6-16-20-13(17(19)21-16)12-22-9-7-18(8-10-22)14(23)11-15(18)24-4-2/h14-15,23H,3-12H2,1-2H3,(H,20,21)/t14-,15+/m1/s1
• InChIKey: VAWGXCAKAPEKGF-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-7-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-7-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 10.318251
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.50269306
• LogD (pH = 7.4): 1.6999325
• Log P: 1.7932311
• Molar Refractivity: 96.5605 cm^3
• Polarizability: 37.981846 Å^3
• Polar Surface Area: 61.38 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: 2.24
• LOG S: -2.7
• Polar Surface Area: 61.38 Å^2