(1R,3S)-3-(2-aminoethoxy)-7-(pyridin-3-ylmethyl)-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 679965
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: C12([C@@H](C[C@@H]1OCCN)O)CCN(Cc1cnccc1)CC2
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)Cc1cccnc1)O
• InChI: InChI=1S/C16H25N3O2/c17-5-9-21-15-10-14(20)16(15)3-7-19(8-4-16)12-13-2-1-6-18-11-13/h1-2,6,11,14-15,20H,3-5,7-10,12,17H2/t14-,15+/m1/s1
• InChIKey: RTYPVWPIQHQYGF-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-(2-aminoethoxy)-7-(pyridin-3-ylmethyl)-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-(2-aminoethoxy)-7-(pyridin-3-ylmethyl)-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-(2-aminoethoxy)-7-(pyridin-3-ylmethyl)-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6818
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -6.2678413
• LogD (pH = 7.4): -3.5193968
• Log P: -0.5730282
• Molar Refractivity: 82.0967 cm^3
• Polarizability: 32.589287 Å^3
• Polar Surface Area: 71.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.74
• LOG S: 0.54
• Polar Surface Area: 71.61 Å^2
• Rotatable Bonds: 5