methyl (2S,4S,5R)-4-[cyclohexyl(methyl)carbamoyl]-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylate

• ChemBase ID: 416951
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: [C@@H]1(C(=O)N(C2CCCCC2)C)[C@@H](N([C@@](C1)(C(=O)OC)C)C)c1ccccc1
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1)C(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C22H32N2O3/c1-22(21(26)27-4)15-18(19(24(22)3)16-11-7-5-8-12-16)20(25)23(2)17-13-9-6-10-14-17/h5,7-8,11-12,17-19H,6,9-10,13-15H2,1-4H3/t18-,19-,22-/m0/s1
• InChIKey: KABBPOLQBNKOTD-IPJJNNNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S,5R)-4-[cyclohexyl(methyl)carbamoyl]-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S,5R)-4-[cyclohexyl(methyl)carbamoyl]-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylate
• Synonyms: methyl (2S*,4S*,5R*)-4-{[cyclohexyl(methyl)amino]carbonyl}-1,2-dimethyl-5-phenyl-2-pyrrolidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5955932
• LogD (pH = 7.4): 3.1780858
• Log P: 3.4671388
• Molar Refractivity: 105.8399 cm^3
• Polarizability: 41.831726 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.17
• LOG S: -3.04
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4