N-[(3R,4S)-1-cyclohexyl-4-(propan-2-yl)pyrrolidin-3-yl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase ID: 643074
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)Cn1c(=O)nccc1)C(C)C)C1CCCCC1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)Cn1cccnc1=O)C1CCCCC1)C
• InChI: InChI=1S/C19H30N4O2/c1-14(2)16-11-23(15-7-4-3-5-8-15)12-17(16)21-18(24)13-22-10-6-9-20-19(22)25/h6,9-10,14-17H,3-5,7-8,11-13H2,1-2H3,(H,21,24)/t16-,17+/m1/s1
• InChIKey: MMVWLIRBZSRKBN-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-cyclohexyl-4-(propan-2-yl)pyrrolidin-3-yl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-cyclohexyl-4-isopropylpyrrolidin-3-yl]-2-(2-oxopyrimidin-1-yl)acetamide
• Synonyms: N-[(3R*,4S*)-1-cyclohexyl-4-isopropyl-3-pyrrolidinyl]-2-(2-oxo-1(2H)-pyrimidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.455018
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0124817
• LogD (pH = 7.4): -1.1166314
• Log P: 1.4490147
• Molar Refractivity: 97.9449 cm^3
• Polarizability: 37.971066 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.78
• LOG S: -3.25
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5