(1S,4S)-2-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 405599
• Molecular Formular: C25H30N4O
• Molecular Mass: 402.5319
• Monoisotopic Mass: 402.2419616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N2[C@@H]3C[C@@H](C2)CC3)CC1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H]1CC2)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C25H30N4O/c30-25(29-16-17-9-10-20(29)15-17)19-11-13-28(14-12-19)24-21-7-4-8-22(21)26-23(27-24)18-5-2-1-3-6-18/h1-3,5-6,17,19-20H,4,7-16H2/t17-,20-/m0/s1
• InChIKey: MYVSFAPYVMPIMO-PXNSSMCTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)-2-azabicyclo[2.2.1]heptane
• Synonyms: 4-{4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-1-piperidinyl}-2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.216036
• LogD (pH = 7.4): 4.6040597
• Log P: 4.6121783
• Molar Refractivity: 129.8826 cm^3
• Polarizability: 45.713203 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.31
• LOG S: -4.96
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3