(1R,2S,6R,7S)-4-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 505830
• Molecular Formular: C18H27N3O
• Molecular Mass: 301.42648
• Monoisotopic Mass: 301.2154125
• SMILES: c1(C(=O)N2C[C@@H]3[C@H](C2)[C@H]2CC[C@@H]3CC2)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)C
• InChI: InChI=1S/C18H27N3O/c1-4-21-12(3)17(11(2)19-21)18(22)20-9-15-13-5-6-14(8-7-13)16(15)10-20/h13-16H,4-10H2,1-3H3/t13-,14+,15-,16+
• InChIKey: UMBNLHDUXIMRHS-GEEKYZPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,7S)-4-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (1R,2S,6R,7S)-4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.057849
• LogD (pH = 7.4): 2.0582988
• Log P: 2.0583045
• Molar Refractivity: 99.502 cm^3
• Polarizability: 33.331676 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.66
• LOG S: -3.67
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 2