7-(2-methyl-4-phenylpyrimidine-5-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 720242
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c1(C(=O)N2CC3(OC(=O)NC3)CCC2)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1cnc(nc1c1ccccc1)C
• InChI: InChI=1S/C19H20N4O3/c1-13-20-10-15(16(22-13)14-6-3-2-4-7-14)17(24)23-9-5-8-19(12-23)11-21-18(25)26-19/h2-4,6-7,10H,5,8-9,11-12H2,1H3,(H,21,25)
• InChIKey: CINPPPAYYPJDKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methyl-4-phenylpyrimidine-5-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-(2-methyl-4-phenylpyrimidine-5-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-[(2-methyl-4-phenyl-5-pyrimidinyl)carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.534864
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6005527
• LogD (pH = 7.4): 1.6007087
• Log P: 1.6007137
• Molar Refractivity: 95.1317 cm^3
• Polarizability: 37.43126 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: 0.45
• LOG S: -2.15
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 2