8-(4-methyl-2-phenylpyrimidine-5-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 523280
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(C(=O)N2CCC3(OC(=O)NC3)CCC2)c(nc(nc1)c1ccccc1)C
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1cnc(nc1C)c1ccccc1
• InChI: InChI=1S/C20H22N4O3/c1-14-16(12-21-17(23-14)15-6-3-2-4-7-15)18(25)24-10-5-8-20(9-11-24)13-22-19(26)27-20/h2-4,6-7,12H,5,8-11,13H2,1H3,(H,22,26)
• InChIKey: TZSSRFLVRJAVBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-methyl-2-phenylpyrimidine-5-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-(4-methyl-2-phenylpyrimidine-5-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-[(4-methyl-2-phenyl-5-pyrimidinyl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.683234
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6737299
• LogD (pH = 7.4): 1.6737666
• Log P: 1.6737691
• Molar Refractivity: 110.6111 cm^3
• Polarizability: 38.603344 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.39
• LOG S: -3.06
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 2