(1R,3S)-3-ethoxy-7-[2-hydroxy-4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 375274
• Molecular Formular: C18H23N5O4
• Molecular Mass: 373.40632
• Monoisotopic Mass: 373.17500424
• SMILES: c1(C(=O)N2CCC3([C@@H](C[C@@H]3OCC)O)CC2)c(cc(n2nnnc2)cc1)O
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1ccc(cc1O)n1cnnn1)O
• InChI: InChI=1S/C18H23N5O4/c1-2-27-16-10-15(25)18(16)5-7-22(8-6-18)17(26)13-4-3-12(9-14(13)24)23-11-19-20-21-23/h3-4,9,11,15-16,24-25H,2,5-8,10H2,1H3/t15-,16+/m1/s1
• InChIKey: PSMKEWOYTYCUDJ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-ethoxy-7-[2-hydroxy-4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-ethoxy-7-[2-hydroxy-4-(1,2,3,4-tetrazol-1-yl)benzoyl]-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-ethoxy-7-[2-hydroxy-4-(1H-tetrazol-1-yl)benzoyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.000473
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.53753096
• LogD (pH = 7.4): 0.442467
• Log P: 0.53889066
• Molar Refractivity: 100.2973 cm^3
• Polarizability: 37.443336 Å^3
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.38
• LOG S: -2.33
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 4