2-[(1S,5R)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase ID: 349458
• Molecular Formular: C19H29N5O3
• Molecular Mass: 375.46526
• Monoisotopic Mass: 375.22703981
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3n[nH]c(c3C)C)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCc1n[nH]c(c1C)C)C
• InChI: InChI=1S/C19H29N5O3/c1-12-13(2)20-21-16(12)7-8-17(25)23-9-14-5-6-15(10-23)24(19(14)27)11-18(26)22(3)4/h14-15H,5-11H2,1-4H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: RUYBUBNJDOKOCT-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(1S,5R)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• Synonyms: 2-{(1S*,5R*)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.737165
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5371216
• LogD (pH = 7.4): -0.5368855
• Log P: -0.53688246
• Molar Refractivity: 102.2816 cm^3
• Polarizability: 38.66981 Å^3
• Polar Surface Area: 89.61 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: 0.03
• LOG S: -3.27
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 5