N,N-dimethyl-2-[(1S,5R)-6-[(1-phenyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase ID: 413353
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: n1(ncc(c1)CN1[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)c1ccccc1
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H29N5O/c1-23(2)21(27)16-24-11-17-8-9-20(15-24)25(12-17)13-18-10-22-26(14-18)19-6-4-3-5-7-19/h3-7,10,14,17,20H,8-9,11-13,15-16H2,1-2H3/t17-,20+/m0/s1
• InChIKey: UZHWSFJQDLUKSV-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3317347
• LogD (pH = 7.4): 0.4594714
• Log P: 1.5360596
• Molar Refractivity: 108.5341 cm^3
• Polarizability: 42.315285 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.33
• LOG S: -3.02
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 5