(1R,3S)-3-methoxy-7-(quinoline-6-carbonyl)-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 523631
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)c1cc3c(nccc3)cc1)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1ccc2c(c1)cccn2)O
• InChI: InChI=1S/C19H22N2O3/c1-24-17-12-16(22)19(17)6-9-21(10-7-19)18(23)14-4-5-15-13(11-14)3-2-8-20-15/h2-5,8,11,16-17,22H,6-7,9-10,12H2,1H3/t16-,17+/m1/s1
• InChIKey: ZNXHFRQNSUBNSW-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-methoxy-7-(quinoline-6-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-methoxy-7-(quinoline-6-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-methoxy-7-(quinolin-6-ylcarbonyl)-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.94260466
• LogD (pH = 7.4): 0.95570844
• Log P: 0.9558784
• Molar Refractivity: 90.5542 cm^3
• Polarizability: 36.200054 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.12
• LOG S: -2.99
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2