(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-N-[(2-methylphenyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide

• ChemBase ID: 560441
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: C12([C@@H](C[C@@H]1OCCN)O)CCN(C(=O)NCc1c(C)cccc1)CC2
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)NCc1ccccc1C)O
• InChI: InChI=1S/C19H29N3O3/c1-14-4-2-3-5-15(14)13-21-18(24)22-9-6-19(7-10-22)16(23)12-17(19)25-11-8-20/h2-5,16-17,23H,6-13,20H2,1H3,(H,21,24)/t16-,17+/m1/s1
• InChIKey: YLEWDXXURNNLHW-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-1-(2-aminoethoxy)-3-hydroxy-N-[(2-methylphenyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide
• IUPAC Traditional name: (1S,3R)-1-(2-aminoethoxy)-3-hydroxy-N-[(2-methylphenyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide
• Synonyms: (1S*,3R*)-1-(2-aminoethoxy)-3-hydroxy-N-(2-methylbenzyl)-7-azaspiro[3.5]nonane-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.572521
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.7079692
• LogD (pH = 7.4): -1.7319599
• Log P: 0.27509052
• Molar Refractivity: 97.1394 cm^3
• Polarizability: 37.918648 Å^3
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.91
• LOG S: -2.51
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 5