(1R,5R)-3-(2-methyl-4-phenylpyrimidine-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 762432
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCC)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnc(nc1c1ccccc1)C
• InChI: InChI=1S/C22H28N4O/c1-3-11-25-13-17-9-10-19(25)15-26(14-17)22(27)20-12-23-16(2)24-21(20)18-7-5-4-6-8-18/h4-8,12,17,19H,3,9-11,13-15H2,1-2H3/t17-,19-/m1/s1
• InChIKey: QVDMBAMLEFOAFO-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-(2-methyl-4-phenylpyrimidine-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-(2-methyl-4-phenylpyrimidine-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-3-[(2-methyl-4-phenyl-5-pyrimidinyl)carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.12147925
• LogD (pH = 7.4): 1.5696356
• Log P: 3.0855796
• Molar Refractivity: 108.1268 cm^3
• Polarizability: 42.601627 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.09
• LOG S: -3.64
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4