(4S)-1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-3,3,4-trimethylpiperidin-4-ol

• ChemBase ID: 693665
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: c1(n(C2CC2)ccc1)C(=O)N1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: O=C(c1cccn1C1CC1)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C16H24N2O2/c1-15(2)11-17(10-8-16(15,3)20)14(19)13-5-4-9-18(13)12-6-7-12/h4-5,9,12,20H,6-8,10-11H2,1-3H3/t16-/m0/s1
• InChIKey: ABXPGBPJUGCSNB-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-3,3,4-trimethylpiperidin-4-ol
• IUPAC Traditional name: (4S)-1-(1-cyclopropylpyrrole-2-carbonyl)-3,3,4-trimethylpiperidin-4-ol
• Synonyms: (4S*)-1-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]-3,3,4-trimethylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503879
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5306753
• LogD (pH = 7.4): 1.5306754
• Log P: 1.5306755
• Molar Refractivity: 78.7958 cm^3
• Polarizability: 30.213497 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: 0.45
• LOG S: -1.6
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 2