(1R,2R,6S,7S)-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 673295
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: N1(C(=O)c2cc(n3nc(cc3C)C)ccc2)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C21H25N3O/c1-13-8-14(2)24(22-13)18-5-3-4-17(10-18)21(25)23-11-19-15-6-7-16(9-15)20(19)12-23/h3-5,8,10,15-16,19-20H,6-7,9,11-12H2,1-2H3/t15-,16+,19-,20+
• InChIKey: OUKWFNQPWMHHBI-NFQUHZNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9135723
• LogD (pH = 7.4): 2.9148698
• Log P: 2.9148865
• Molar Refractivity: 99.6107 cm^3
• Polarizability: 38.153797 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: 3.09
• LOG S: -4.29
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 2