(1R,2S,6R,7S)-4-{[3-(morpholin-4-yl)phenyl]methyl}-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 855254
• Molecular Formular: C21H30N2O
• Molecular Mass: 326.4757
• Monoisotopic Mass: 326.23581359
• SMILES: N1(C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1)Cc1cc(N2CCOCC2)ccc1
• Canonical SMILES: O1CCN(CC1)c1cccc(c1)CN1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C21H30N2O/c1-2-16(12-19(3-1)23-8-10-24-11-9-23)13-22-14-20-17-4-5-18(7-6-17)21(20)15-22/h1-3,12,17-18,20-21H,4-11,13-15H2/t17-,18+,20-,21+
• InChIKey: UACBYVFGNKZUDD-GHSBBIOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,7S)-4-{[3-(morpholin-4-yl)phenyl]methyl}-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (1R,2S,6R,7S)-4-{[3-(morpholin-4-yl)phenyl]methyl}-4-azatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[3-(4-morpholinyl)benzyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.010700518
• LogD (pH = 7.4): 0.55371255
• Log P: 3.475653
• Molar Refractivity: 99.2828 cm^3
• Polarizability: 38.407433 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.3
• LOG S: -3.39
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 3