(1R,3S)-3-(2-aminoethoxy)-7-(2,8-dimethylquinoline-4-carbonyl)-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 745474
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: c1(C(=O)N2CCC3([C@@H](C[C@@H]3OCCN)O)CC2)c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1cc(C)nc2c1cccc2C)O
• InChI: InChI=1S/C22H29N3O3/c1-14-4-3-5-16-17(12-15(2)24-20(14)16)21(27)25-9-6-22(7-10-25)18(26)13-19(22)28-11-8-23/h3-5,12,18-19,26H,6-11,13,23H2,1-2H3/t18-,19+/m1/s1
• InChIKey: FEOWUYKUYUOKOJ-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-(2-aminoethoxy)-7-(2,8-dimethylquinoline-4-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-(2-aminoethoxy)-7-(2,8-dimethylquinoline-4-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-(2-aminoethoxy)-7-[(2,8-dimethylquinolin-4-yl)carbonyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681758
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1832519
• LogD (pH = 7.4): -1.2034135
• Log P: 0.80368614
• Molar Refractivity: 108.1367 cm^3
• Polarizability: 43.102844 Å^3
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.65
• LOG S: -2.55
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 4