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

• ChemBase ID: 570447
• Molecular Formular: C19H22N4
• Molecular Mass: 306.40478
• Monoisotopic Mass: 306.18444672
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)c1ncccn1
• Canonical SMILES: c1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ncccn1
• InChI: InChI=1S/C19H22N4/c1-2-5-14(6-3-1)16-13-23(19-20-9-4-10-21-19)17-15-7-11-22(12-8-15)18(16)17/h1-6,9-10,15-18H,7-8,11-13H2/t16-,17+,18+/m0/s1
• InChIKey: NLYPMGMWRQHQMQ-RCCFBDPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-phenyl-5-(pyrimidin-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-phenyl-5-(pyrimidin-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-phenyl-1-pyrimidin-2-yloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.27819666
• LogD (pH = 7.4): 1.4155507
• Log P: 2.7735438
• Molar Refractivity: 92.1452 cm^3
• Polarizability: 35.117672 Å^3
• Polar Surface Area: 32.26 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: 3.59
• LOG S: -3.49
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2