2-[4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one

• ChemBase ID: 762997
• Molecular Formular: C20H32N4O2
• Molecular Mass: 360.49368
• Monoisotopic Mass: 360.25252628
• SMILES: n1(ncc(c1)C1=CCN(CC(=O)N2C[C@@H](O[C@@H](C2)C)C)CC1)C(C)(C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)CN1CCC(=CC1)c1cnn(c1)C(C)(C)C
• InChI: InChI=1S/C20H32N4O2/c1-15-11-23(12-16(2)26-15)19(25)14-22-8-6-17(7-9-22)18-10-21-24(13-18)20(3,4)5/h6,10,13,15-16H,7-9,11-12,14H2,1-5H3/t15-,16+
• InChIKey: ALQYUDZZLRMRNB-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one
• IUPAC Traditional name: 2-[4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
• Synonyms: (2R*,6S*)-4-{[4-(1-tert-butyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]acetyl}-2,6-dimethylmorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.30467695
• LogD (pH = 7.4): 1.4796445
• Log P: 1.5652821
• Molar Refractivity: 115.791 cm^3
• Polarizability: 40.1632 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.9
• LOG S: -4.3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4