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

• ChemBase ID: 398542
• Molecular Formular: C25H25N3O
• Molecular Mass: 383.4855
• Monoisotopic Mass: 383.19976244
• SMILES: N1(C(=O)c2c3c(cncc3)ccc2)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: O=C(c1cccc2c1ccnc2)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C25H25N3O/c29-25(21-8-4-7-19-15-26-12-9-20(19)21)28-16-22(17-5-2-1-3-6-17)24-23(28)18-10-13-27(24)14-11-18/h1-9,12,15,18,22-24H,10-11,13-14,16H2/t22-,23+,24+/m0/s1
• InChIKey: IRFCHPCQGGXIDW-RBZQAINGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.15981844
• LogD (pH = 7.4): 1.9371247
• Log P: 2.980021
• Molar Refractivity: 114.2714 cm^3
• Polarizability: 45.335167 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.7
• LOG S: -4.3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2