6-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile

• ChemBase ID: 508391
• Molecular Formular: C21H22N4
• Molecular Mass: 330.42618
• Monoisotopic Mass: 330.18444672
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)c1nc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(n1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C21H22N4/c22-13-17-7-4-8-19(23-17)25-14-18(15-5-2-1-3-6-15)21-20(25)16-9-11-24(21)12-10-16/h1-8,16,18,20-21H,9-12,14H2/t18-,20+,21+/m0/s1
• InChIKey: YUUKYFOIWNQXIT-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.48027915
• LogD (pH = 7.4): 2.1107366
• Log P: 3.6369996
• Molar Refractivity: 99.0411 cm^3
• Polarizability: 37.85012 Å^3
• Polar Surface Area: 43.16 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: 3.14
• LOG S: -3.55
• Polar Surface Area: 43.16 Å^2
• Rotatable Bonds: 2