4-(2-methyl-4-phenylpyrimidine-5-carbonyl)-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase ID: 727285
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: N1(C(=O)c2c(nc(nc2)C)c2ccccc2)C2CC3CC(C1)CC(C2)C3
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)N1CC2CC3CC1CC(C2)C3
• InChI: InChI=1S/C22H25N3O/c1-14-23-12-20(21(24-14)18-5-3-2-4-6-18)22(26)25-13-17-8-15-7-16(9-17)11-19(25)10-15/h2-6,12,15-17,19H,7-11,13H2,1H3
• InChIKey: FBYOWUFWPXZXNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-4-phenylpyrimidine-5-carbonyl)-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC Traditional name: 4-(2-methyl-4-phenylpyrimidine-5-carbonyl)-4-azatricyclo[4.3.1.1^3,^8]undecane
• Synonyms: 4-[(2-methyl-4-phenylpyrimidin-5-yl)carbonyl]-4-azatricyclo[4.3.1.1~3,8~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6023853
• LogD (pH = 7.4): 3.6025443
• Log P: 3.6025465
• Molar Refractivity: 102.0319 cm^3
• Polarizability: 40.34245 Å^3
• Polar Surface Area: 46.09 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: 2.72
• LOG S: -4.06
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2