(1S,6R)-9-[2-(propan-2-yl)pyrimidine-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 626970
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: N1(C(=O)c2nc(ncc2)C(C)C)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1ccnc(n1)C(C)C
• InChI: InChI=1S/C15H20N4O2/c1-9(2)14-16-6-5-12(18-14)15(21)19-10-3-4-11(19)8-17-13(20)7-10/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,17,20)/t10-,11+/m1/s1
• InChIKey: NGVQVAXLWIAPRR-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-[2-(propan-2-yl)pyrimidine-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-(2-isopropylpyrimidine-4-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-[(2-isopropylpyrimidin-4-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.888253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8579066
• LogD (pH = 7.4): 0.857916
• Log P: 0.85791624
• Molar Refractivity: 77.4632 cm^3
• Polarizability: 29.510355 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.11
• LOG S: -2.52
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 2