2-ethyl-9-(4-methylpyrimidine-5-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase ID: 689627
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: C(=O)(c1c(ncnc1)C)N1CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)c1cncnc1C)c1ccccc1
• InChI: InChI=1S/C23H30N4O/c1-3-26-15-20(19-7-5-4-6-8-19)13-23(16-26)9-11-27(12-10-23)22(28)21-14-24-17-25-18(21)2/h4-8,14,17,20H,3,9-13,15-16H2,1-2H3
• InChIKey: AECIKEIHEMNBOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-9-(4-methylpyrimidine-5-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 2-ethyl-9-(4-methylpyrimidine-5-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• Synonyms: 2-ethyl-9-[(4-methyl-5-pyrimidinyl)carbonyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2374032
• LogD (pH = 7.4): -0.032912787
• Log P: 2.1711264
• Molar Refractivity: 113.0374 cm^3
• Polarizability: 42.98536 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: 4
• H Donor: 0
• Log P: 2.25
• LOG S: -3.88
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3