(1R,3S)-7-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 511943
• Molecular Formular: C18H29N3O3
• Molecular Mass: 335.44116
• Monoisotopic Mass: 335.2208918
• SMILES: C12([C@@H](C[C@@H]1OCCO)O)CCN(Cc1cnc(N(C)C)cc1)CC2
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)Cc1ccc(nc1)N(C)C)O
• InChI: InChI=1S/C18H29N3O3/c1-20(2)17-4-3-14(12-19-17)13-21-7-5-18(6-8-21)15(23)11-16(18)24-10-9-22/h3-4,12,15-16,22-23H,5-11,13H2,1-2H3/t15-,16+/m1/s1
• InChIKey: HXEPUDVLZRDHKM-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-7-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-7-{[6-(dimethylamino)-3-pyridinyl]methyl}-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546944
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5124884
• LogD (pH = 7.4): -0.721201
• Log P: 0.236355
• Molar Refractivity: 95.1813 cm^3
• Polarizability: 36.512863 Å^3
• Polar Surface Area: 69.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.2
• LOG S: -0.47
• Polar Surface Area: 69.06 Å^2
• Rotatable Bonds: 6