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

• ChemBase ID: 848626
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1([C@@](C[C@H](C(=O)N(Cc2cnccc2)C)[C@@H]1c1ccccc1)(C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1)C(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C22H27N3O3/c1-22(21(27)28-4)13-18(19(25(22)3)17-10-6-5-7-11-17)20(26)24(2)15-16-9-8-12-23-14-16/h5-12,14,18-19H,13,15H2,1-4H3/t18-,19-,22-/m0/s1
• InChIKey: XFCHAKKNBYCYRM-IPJJNNNSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.18373992
• LogD (pH = 7.4): 1.8559463
• Log P: 2.1746688
• Molar Refractivity: 107.2814 cm^3
• Polarizability: 42.045067 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.37
• LOG S: -2.44
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5