(2R,3R,6R)-3-phenyl-5-(pyrrolidine-1-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 384335
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: N1(C(=O)N2CCCC2)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)N1CCCC1
• InChI: InChI=1S/C20H27N3O/c24-20(22-10-4-5-11-22)23-14-17(15-6-2-1-3-7-15)19-18(23)16-8-12-21(19)13-9-16/h1-3,6-7,16-19H,4-5,8-14H2/t17-,18+,19+/m0/s1
• InChIKey: OZIMYVKTXHFVOT-IPMKNSEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-phenyl-5-(pyrrolidine-1-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-phenyl-5-(pyrrolidine-1-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-phenyl-1-(pyrrolidin-1-ylcarbonyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.86863047
• LogD (pH = 7.4): 0.901399
• Log P: 1.8736463
• Molar Refractivity: 95.3187 cm^3
• Polarizability: 37.067005 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.15
• LOG S: -4.26
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 1