N-[(3S,4R)-1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 592593
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: c1(N2C[C@H]([C@@H](C2)NC(=O)C)C(C)C)c2c(nc(n1)C)onc2C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)c1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C16H23N5O2/c1-8(2)12-6-21(7-13(12)19-11(5)22)15-14-9(3)20-23-16(14)18-10(4)17-15/h8,12-13H,6-7H2,1-5H3,(H,19,22)/t12-,13+/m0/s1
• InChIKey: XIFOWKVSZYFJLS-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-isopropylpyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)-4-isopropyl-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.267926
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7448128
• LogD (pH = 7.4): 1.7449238
• Log P: 1.7449253
• Molar Refractivity: 87.9288 cm^3
• Polarizability: 33.131783 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.47
• LOG S: -1.92
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 3