(3R,4S)-1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-3,4-dimethylpiperidin-4-ol

• ChemBase ID: 793877
• Molecular Formular: C16H26N2O2
• Molecular Mass: 278.38984
• Monoisotopic Mass: 278.19942808
• SMILES: c1(C(=O)N2C[C@H]([C@](CC2)(O)C)C)cn(cc1)C(C)(C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C16H26N2O2/c1-12-10-17(9-7-16(12,5)20)14(19)13-6-8-18(11-13)15(2,3)4/h6,8,11-12,20H,7,9-10H2,1-5H3/t12-,16+/m1/s1
• InChIKey: IAHDAMCUPRYYTF-WBMJQRKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-3,4-dimethylpiperidin-4-ol
• IUPAC Traditional name: (3R,4S)-1-(1-tert-butylpyrrole-3-carbonyl)-3,4-dimethylpiperidin-4-ol
• Synonyms: (3R*,4S*)-1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-3,4-dimethylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.716353
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7067177
• LogD (pH = 7.4): 1.7067178
• Log P: 1.7067178
• Molar Refractivity: 81.1698 cm^3
• Polarizability: 30.93804 Å^3
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.24
• LOG S: -2.29
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 2