4-cyano-1-methyl-N-[(1R,2S)-2-phenylcyclohexyl]-1H-pyrrole-2-carboxamide

• ChemBase ID: 353956
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: c1(n(cc(c1)C#N)C)C(=O)N[C@H]1[C@H](c2ccccc2)CCCC1
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N[C@@H]1CCCC[C@H]1c1ccccc1)C
• InChI: InChI=1S/C19H21N3O/c1-22-13-14(12-20)11-18(22)19(23)21-17-10-6-5-9-16(17)15-7-3-2-4-8-15/h2-4,7-8,11,13,16-17H,5-6,9-10H2,1H3,(H,21,23)/t16-,17+/m0/s1
• InChIKey: QGCSDMAYYCAQQW-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-1-methyl-N-[(1R,2S)-2-phenylcyclohexyl]-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 4-cyano-1-methyl-N-[(1R,2S)-2-phenylcyclohexyl]pyrrole-2-carboxamide
• Synonyms: 4-cyano-1-methyl-N-[(1R*,2S*)-2-phenylcyclohexyl]-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.265067
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.425267
• LogD (pH = 7.4): 3.425267
• Log P: 3.425267
• Molar Refractivity: 90.8685 cm^3
• Polarizability: 34.380795 Å^3
• Polar Surface Area: 57.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.8
• LOG S: -4.95
• Polar Surface Area: 57.82 Å^2
• Rotatable Bonds: 3