3-{[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]methyl}-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 375602
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1CCC2([C@@H](C[C@@H]2OCCN)O)CC1
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)Cc1cc2ccc(cc2[nH]c1=O)OC)O
• InChI: InChI=1S/C21H29N3O4/c1-27-16-3-2-14-10-15(20(26)23-17(14)11-16)13-24-7-4-21(5-8-24)18(25)12-19(21)28-9-6-22/h2-3,10-11,18-19,25H,4-9,12-13,22H2,1H3,(H,23,26)/t18-,19+/m1/s1
• InChIKey: KJXCKVHRECWYCO-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]methyl}-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]methyl}-7-methoxy-1H-quinolin-2-one
• Synonyms: 3-{[(1S*,3R*)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]non-7-yl]methyl}-7-methoxyquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.18339
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.8691845
• LogD (pH = 7.4): -3.1427176
• Log P: -0.0070013916
• Molar Refractivity: 109.2539 cm^3
• Polarizability: 41.83944 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.02
• LOG S: -2.9
• Polar Surface Area: 100.81 Å^2
• Rotatable Bonds: 6