(1R,3S)-7-(6-chloroquinolin-4-yl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 643542
• Molecular Formular: C18H21ClN2O2
• Molecular Mass: 332.82454
• Monoisotopic Mass: 332.1291556
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(c1c3c(ncc1)ccc(c3)Cl)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)c1ccnc2c1cc(Cl)cc2)O
• InChI: InChI=1S/C18H21ClN2O2/c1-23-17-11-16(22)18(17)5-8-21(9-6-18)15-4-7-20-14-3-2-12(19)10-13(14)15/h2-4,7,10,16-17,22H,5-6,8-9,11H2,1H3/t16-,17+/m1/s1
• InChIKey: YYOGBVSTZILRTI-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-(6-chloroquinolin-4-yl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-7-(6-chloroquinolin-4-yl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-7-(6-chloroquinolin-4-yl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681804
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1997702
• LogD (pH = 7.4): 2.1950257
• Log P: 2.3699744
• Molar Refractivity: 90.9158 cm^3
• Polarizability: 36.3607 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -3.78
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 2