methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate

• ChemBase ID: 580786
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)OC)C)C(=O)NCc1cnccc1)c1c(C)cccc1)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1C)C(=O)NCc1cccnc1
• InChI: InChI=1S/C22H27N3O3/c1-15-8-5-6-10-17(15)19-18(12-22(2,25(19)3)21(27)28-4)20(26)24-14-16-9-7-11-23-13-16/h5-11,13,18-19H,12,14H2,1-4H3,(H,24,26)/t18-,19-,22-/m0/s1
• InChIKey: YNOVWTLNFIJFFP-IPJJNNNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate
• Synonyms: methyl (2S*,4S*,5R*)-1,2-dimethyl-5-(2-methylphenyl)-4-{[(3-pyridinylmethyl)amino]carbonyl}-2-pyrrolidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.358616
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.27526587
• LogD (pH = 7.4): 2.0262682
• Log P: 2.4644141
• Molar Refractivity: 107.4259 cm^3
• Polarizability: 41.968098 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.63
• LOG S: -3.09
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5