6-methoxy-1-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]hexan-1-one

• ChemBase ID: 733715
• Molecular Formular: C22H32N2O2
• Molecular Mass: 356.50168
• Monoisotopic Mass: 356.24637827
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)C(=O)CCCCCOC
• Canonical SMILES: COCCCCCC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H32N2O2/c1-26-15-7-3-6-10-20(25)24-16-19(17-8-4-2-5-9-17)22-21(24)18-11-13-23(22)14-12-18/h2,4-5,8-9,18-19,21-22H,3,6-7,10-16H2,1H3/t19-,21-,22-/m1/s1
• InChIKey: AUEVINXINNDBBE-CEMLEFRQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]hexan-1-one
• IUPAC Traditional name: 6-methoxy-1-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]hexan-1-one
• Synonyms: (2R*,3S*,6R*)-5-(6-methoxyhexanoyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.23375763
• LogD (pH = 7.4): 1.526059
• Log P: 2.594732
• Molar Refractivity: 104.4174 cm^3
• Polarizability: 41.03752 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.0
• LOG S: -4.36
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7