(1S,6R)-3-methyl-9-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 439466
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: c1(C(=O)N2[C@H]3CC(=O)N(C[C@@H]2CC3)C)cc(n[nH]1)C(C)C
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C15H22N4O2/c1-9(2)12-7-13(17-16-12)15(21)19-10-4-5-11(19)8-18(3)14(20)6-10/h7,9-11H,4-6,8H2,1-3H3,(H,16,17)/t10-,11+/m1/s1
• InChIKey: NLOSTWJDIAGUJT-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-methyl-9-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-(5-isopropyl-2H-pyrazole-3-carbonyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.713432
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.57940227
• LogD (pH = 7.4): 0.577473
• Log P: 0.57952785
• Molar Refractivity: 79.5996 cm^3
• Polarizability: 29.94458 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.61
• LOG S: -2.11
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2