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

• ChemBase ID: 531260
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)CN
• Canonical SMILES: NCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C17H23N3O/c18-10-15(21)20-11-14(12-4-2-1-3-5-12)17-16(20)13-6-8-19(17)9-7-13/h1-5,13-14,16-17H,6-11,18H2/t14-,16+,17+/m0/s1
• InChIKey: COBOGMVNJVZSCJ-USXIJHARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC Traditional name: 2-amino-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• Synonyms: 2-oxo-2-[(3R*,3aR*,7aR*)-3-phenylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.596336
• LogD (pH = 7.4): -1.2189108
• Log P: 0.42991236
• Molar Refractivity: 82.6673 cm^3
• Polarizability: 32.663727 Å^3
• Polar Surface Area: 49.57 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: 1.5
• LOG S: -2.56
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2