(2R,6S)-4-[1-(1-tert-butyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-2,6-dimethylmorpholine

• ChemBase ID: 428251
• Molecular Formular: C20H33N3O2
• Molecular Mass: 347.49492
• Monoisotopic Mass: 347.25727731
• SMILES: c1(C(=O)N2CCC(N3C[C@H](O[C@H](C3)C)C)CC2)cn(cc1)C(C)(C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C20H33N3O2/c1-15-12-22(13-16(2)25-15)18-7-9-21(10-8-18)19(24)17-6-11-23(14-17)20(3,4)5/h6,11,14-16,18H,7-10,12-13H2,1-5H3/t15-,16+
• InChIKey: HECJBORWQPVESI-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6S)-4-[1-(1-tert-butyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-2,6-dimethylmorpholine
• IUPAC Traditional name: (2R,6S)-4-[1-(1-tert-butylpyrrole-3-carbonyl)piperidin-4-yl]-2,6-dimethylmorpholine
• Synonyms: (2R*,6S*)-4-{1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-4-piperidinyl}-2,6-dimethylmorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.19054675
• LogD (pH = 7.4): 1.5728583
• Log P: 2.2702138
• Molar Refractivity: 101.7541 cm^3
• Polarizability: 39.174187 Å^3
• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.58
• LOG S: -3.08
• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 3