5-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carbonyl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 361112
• Molecular Formular: C15H23N3O5
• Molecular Mass: 325.36022
• Monoisotopic Mass: 325.16377085
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C15H23N3O5/c1-10-8-18(6-4-15(10,22)5-7-23-3)13(20)11-9-17(2)14(21)16-12(11)19/h9-10,22H,4-8H2,1-3H3,(H,16,19,21)/t10-,15-/m1/s1
• InChIKey: VBEPBEJFUQEPMK-MEBBXXQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carbonyl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carbonyl]-1-methyl-3H-pyrimidine-2,4-dione
• Synonyms: 5-{[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-1-piperidinyl]carbonyl}-1-methyl-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.976132
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6699699
• LogD (pH = 7.4): -1.6810699
• Log P: -1.6698263
• Molar Refractivity: 82.4951 cm^3
• Polarizability: 31.726954 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.04
• LOG S: -1.14
• Polar Surface Area: 104.63 Å^2
• Rotatable Bonds: 4