1-{3-[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidin-1-yl]-3-oxopropyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase ID: 384567
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N1C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCC(=O)N1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C18H28N4O3/c1-13-10-14(2)22(18(25)19-13)9-6-17(24)21-11-15(16(23)12-21)20-7-4-3-5-8-20/h10,15-16,23H,3-9,11-12H2,1-2H3/t15-,16-/m0/s1
• InChIKey: HWEXWCVRYKNTCJ-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidin-1-yl]-3-oxopropyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-{3-[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidin-1-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2-one
• Synonyms: 1-{3-[(3S*,4S*)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.165796
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2523074
• LogD (pH = 7.4): -1.4848422
• Log P: -0.48225915
• Molar Refractivity: 96.4955 cm^3
• Polarizability: 36.772644 Å^3
• Polar Surface Area: 76.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.94
• LOG S: -2.54
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4