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

• ChemBase ID: 350348
• Molecular Formular: C20H28N2O2
• Molecular Mass: 328.44852
• Monoisotopic Mass: 328.21507815
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)C(=O)C(OC)(C)C
• Canonical SMILES: COC(C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)(C)C
• InChI: InChI=1S/C20H28N2O2/c1-20(2,24-3)19(23)22-13-16(14-7-5-4-6-8-14)18-17(22)15-9-11-21(18)12-10-15/h4-8,15-18H,9-13H2,1-3H3/t16-,17-,18-/m1/s1
• InChIKey: PAKKSYUKGRECKY-KZNAEPCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-2-methyl-1-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• IUPAC Traditional name: 2-methoxy-2-methyl-1-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• Synonyms: (2R*,3S*,6R*)-5-(2-methoxy-2-methylpropanoyl)-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): -0.43334335
• LogD (pH = 7.4): 1.3406032
• Log P: 2.1814508
• Molar Refractivity: 94.9682 cm^3
• Polarizability: 37.35082 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.78
• LOG S: -3.97
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3