(1R,2R,6S,7S)-4-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 443110
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c1(C(=O)N2C[C@@H]3[C@H](C2)[C@H]2C[C@@H]3CC2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C20H23N3O2/c1-25-15-4-2-3-14(8-15)19-16(9-21-22-19)20(24)23-10-17-12-5-6-13(7-12)18(17)11-23/h2-4,8-9,12-13,17-18H,5-7,10-11H2,1H3,(H,21,22)/t12-,13+,17-,18+
• InChIKey: CAZAZUFWNHKXJY-WVMBZCLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.619601
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.677698
• LogD (pH = 7.4): 2.6774647
• Log P: 2.6777248
• Molar Refractivity: 96.4226 cm^3
• Polarizability: 37.830757 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.17
• LOG S: -3.51
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3