N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase ID: 840231
• Molecular Formular: C17H26N6O2
• Molecular Mass: 346.42734
• Monoisotopic Mass: 346.2117241
• SMILES: N1(c2nc(ncc2)N)C[C@@H]([C@H](C1)NC(=O)CN1C(=O)CCC1)C(C)C
• Canonical SMILES: O=C(CN1CCCC1=O)N[C@H]1CN(C[C@@H]1C(C)C)c1ccnc(n1)N
• InChI: InChI=1S/C17H26N6O2/c1-11(2)12-8-23(14-5-6-19-17(18)21-14)9-13(12)20-15(24)10-22-7-3-4-16(22)25/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,20,24)(H2,18,19,21)/t12-,13+/m1/s1
• InChIKey: YARNVRVZZMMMRJ-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.01271
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1833324
• LogD (pH = 7.4): -0.11325494
• Log P: 0.12846868
• Molar Refractivity: 96.2325 cm^3
• Polarizability: 35.761154 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.69
• LOG S: -2.31
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 5