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

• ChemBase ID: 766578
• Molecular Formular: C18H31ClN4O2
• Molecular Mass: 370.91734
• Monoisotopic Mass: 370.21355393
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CCC2([C@@H](C[C@@H]2OCCN)O)CC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCC2(CC1)[C@H](O)C[C@@H]2OCCN
• InChI: InChI=1S/C18H31ClN4O2/c1-2-3-4-16-21-13(17(19)22-16)12-23-8-5-18(6-9-23)14(24)11-15(18)25-10-7-20/h14-15,24H,2-12,20H2,1H3,(H,21,22)/t14-,15+/m1/s1
• InChIKey: FHTPYCJXUYTILH-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.372904
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.6341584
• LogD (pH = 7.4): -1.4609098
• Log P: 0.38678235
• Molar Refractivity: 99.7617 cm^3
• Polarizability: 39.51091 Å^3
• Polar Surface Area: 87.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.13
• LOG S: -1.86
• Polar Surface Area: 87.4 Å^2
• Rotatable Bonds: 8