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

• ChemBase ID: 709782
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)C(=O)CNC
• Canonical SMILES: CNCC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C18H25N3O/c1-19-11-16(22)21-12-15(13-5-3-2-4-6-13)18-17(21)14-7-9-20(18)10-8-14/h2-6,14-15,17-19H,7-12H2,1H3/t15-,17-,18-/m1/s1
• InChIKey: WGMQZGHFNTZMBX-KBAYOESNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-1-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC Traditional name: 2-(methylamino)-1-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• Synonyms: N-methyl-2-oxo-2-[(2R*,3S*,6R*)-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.6621847
• LogD (pH = 7.4): -1.3699028
• Log P: 0.86249274
• Molar Refractivity: 87.4419 cm^3
• Polarizability: 34.50774 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.74
• LOG S: -2.87
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3