1-{2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one

• ChemBase ID: 708726
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(=O)Cn2c(=O)nccc2)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)Cn1cccnc1=O
• InChI: InChI=1S/C21H25N3O3/c25-19(15-23-13-6-12-22-20(23)26)24-14-11-21(27,16-7-2-1-3-8-16)17-9-4-5-10-18(17)24/h1-3,6-8,12-13,17-18,27H,4-5,9-11,14-15H2/t17-,18-,21+/m0/s1
• InChIKey: OTFQIZVBIVGQEI-BBTUJRGHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-{2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]-2-oxoethyl}pyrimidin-2-one
• Synonyms: 1-{2-[(4S*,4aS*,8aS*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]-2-oxoethyl}-2(1H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7875395
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0612274
• LogD (pH = 7.4): 1.0612274
• Log P: 1.0612276
• Molar Refractivity: 102.0602 cm^3
• Polarizability: 39.291027 Å^3
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.74
• LOG S: -3.37
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3