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

• ChemBase ID: 591666
• Molecular Formular: C20H26N2O
• Molecular Mass: 310.43324
• Monoisotopic Mass: 310.20451346
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)CC1CC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)CC1CC1
• InChI: InChI=1S/C20H26N2O/c23-18(12-14-6-7-14)22-13-17(15-4-2-1-3-5-15)20-19(22)16-8-10-21(20)11-9-16/h1-5,14,16-17,19-20H,6-13H2/t17-,19+,20+/m0/s1
• InChIKey: LJUNVRYFJZJQKR-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-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-cyclopropyl-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• Synonyms: (3R*,3aR*,7aR*)-1-(cyclopropylacetyl)-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.5060496
• LogD (pH = 7.4): 1.2537671
• Log P: 2.32244
• Molar Refractivity: 91.2819 cm^3
• Polarizability: 35.9381 Å^3
• Polar Surface Area: 23.55 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: 3.14
• LOG S: -4.15
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3