(3R,5R)-N-{1-[(2-methylphenyl)methyl]cyclopropyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 581275
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)NC2(CC2)Cc2c(C)cccc2)CNC1)N1CCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCCC1)NC1(CC1)Cc1ccccc1C
• InChI: InChI=1S/C22H31N3O2/c1-16-6-2-3-7-17(16)13-22(8-9-22)24-20(26)18-12-19(15-23-14-18)21(27)25-10-4-5-11-25/h2-3,6-7,18-19,23H,4-5,8-15H2,1H3,(H,24,26)/t18-,19-/m1/s1
• InChIKey: CAKTYFLXZYUEAY-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5R)-N-{1-[(2-methylphenyl)methyl]cyclopropyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5R)-N-{1-[(2-methylphenyl)methyl]cyclopropyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• Synonyms: (3R*,5R*)-N-[1-(2-methylbenzyl)cyclopropyl]-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.694081
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2414166
• LogD (pH = 7.4): 0.23469223
• Log P: 1.7936211
• Molar Refractivity: 106.3923 cm^3
• Polarizability: 41.472095 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.89
• LOG S: -3.51
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5