methyl (2S,4R)-1-{[5-(2-cyanophenyl)furan-2-yl]methyl}-4-(dimethylamino)pyrrolidine-2-carboxylate

• ChemBase ID: 842614
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)OC)Cc1oc(cc1)c1c(C#N)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(o1)c1ccccc1C#N)N(C)C
• InChI: InChI=1S/C20H23N3O3/c1-22(2)15-10-18(20(24)25-3)23(12-15)13-16-8-9-19(26-16)17-7-5-4-6-14(17)11-21/h4-9,15,18H,10,12-13H2,1-3H3/t15-,18+/m1/s1
• InChIKey: HDTPYSUDJKINJH-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-{[5-(2-cyanophenyl)furan-2-yl]methyl}-4-(dimethylamino)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-{[5-(2-cyanophenyl)furan-2-yl]methyl}-4-(dimethylamino)pyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-1-{[5-(2-cyanophenyl)-2-furyl]methyl}-4-(dimethylamino)pyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.88786465
• LogD (pH = 7.4): 0.78969973
• Log P: 2.200892
• Molar Refractivity: 98.9116 cm^3
• Polarizability: 39.642105 Å^3
• Polar Surface Area: 69.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.97
• LOG S: -3.57
• Polar Surface Area: 69.71 Å^2
• Rotatable Bonds: 6