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

• ChemBase ID: 332193
• Molecular Formular: C15H25N5O3
• Molecular Mass: 323.3907
• Monoisotopic Mass: 323.19573969
• SMILES: C12([C@@H](C[C@@H]1OCC)O)CCN(C(=O)CCCn1nnnc1)CC2
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)CCCn1cnnn1)O
• InChI: InChI=1S/C15H25N5O3/c1-2-23-13-10-12(21)15(13)5-8-19(9-6-15)14(22)4-3-7-20-11-16-17-18-20/h11-13,21H,2-10H2,1H3/t12-,13+/m1/s1
• InChIKey: GTTZXFUCQAEGSW-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.68176
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1194284
• LogD (pH = 7.4): -1.1194282
• Log P: -1.1194282
• Molar Refractivity: 97.1409 cm^3
• Polarizability: 32.3318 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.25
• LOG S: -2.65
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 6