1-{6-[(1S,3R)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]pyridin-3-yl}ethan-1-one

• ChemBase ID: 567016
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: C12([C@@H](C[C@@H]1OCCN(C)C)O)CCN(c1ncc(C(=O)C)cc1)CC2
• Canonical SMILES: CN(CCO[C@H]1C[C@H](C21CCN(CC2)c1ccc(cn1)C(=O)C)O)C
• InChI: InChI=1S/C19H29N3O3/c1-14(23)15-4-5-18(20-13-15)22-8-6-19(7-9-22)16(24)12-17(19)25-11-10-21(2)3/h4-5,13,16-17,24H,6-12H2,1-3H3/t16-,17+/m1/s1
• InChIKey: SIRPQMPLWUJPGL-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-[(1S,3R)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]pyridin-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{6-[(1S,3R)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]pyridin-3-yl}ethanone
• Synonyms: 1-(6-{(1S*,3R*)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-7-azaspiro[3.5]non-7-yl}pyridin-3-yl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.664584
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7082295
• LogD (pH = 7.4): -0.9197324
• Log P: 0.5613523
• Molar Refractivity: 98.7682 cm^3
• Polarizability: 37.790943 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.02
• LOG S: -0.71
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6