1-methyl-3-phenyl-8-(4-propylpyrimidine-5-carbonyl)-1,8-diazaspiro[4.5]decane

• ChemBase ID: 624071
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: C(=O)(c1c(ncnc1)CCC)N1CCC2(N(CC(C2)c2ccccc2)C)CC1
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C23H30N4O/c1-3-7-21-20(15-24-17-25-21)22(28)27-12-10-23(11-13-27)14-19(16-26(23)2)18-8-5-4-6-9-18/h4-6,8-9,15,17,19H,3,7,10-14,16H2,1-2H3
• InChIKey: FXTHAPQNTJTJAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-phenyl-8-(4-propylpyrimidine-5-carbonyl)-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 1-methyl-3-phenyl-8-(4-propylpyrimidine-5-carbonyl)-1,8-diazaspiro[4.5]decane
• Synonyms: 1-methyl-3-phenyl-8-[(4-propyl-5-pyrimidinyl)carbonyl]-1,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.94019413
• LogD (pH = 7.4): 0.21832392
• Log P: 2.4793518
• Molar Refractivity: 112.8618 cm^3
• Polarizability: 42.984722 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: 2.34
• LOG S: -3.96
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4