methyl (2S,4R)-4-(dimethylamino)-1-[2-(1-methyl-1H-indol-3-yl)acetyl]pyrrolidine-2-carboxylate

• ChemBase ID: 861900
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)OC)C(=O)Cc1cn(c2c1cccc2)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)Cc1cn(c2c1cccc2)C)N(C)C
• InChI: InChI=1S/C19H25N3O3/c1-20(2)14-10-17(19(24)25-4)22(12-14)18(23)9-13-11-21(3)16-8-6-5-7-15(13)16/h5-8,11,14,17H,9-10,12H2,1-4H3/t14-,17+/m1/s1
• InChIKey: LBLVLBAZPFUXNK-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-(dimethylamino)-1-[2-(1-methyl-1H-indol-3-yl)acetyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-(dimethylamino)-1-[2-(1-methylindol-3-yl)acetyl]pyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-4-(dimethylamino)-1-[(1-methyl-1H-indol-3-yl)acetyl]pyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2118882
• LogD (pH = 7.4): 0.56138456
• Log P: 1.3765217
• Molar Refractivity: 96.1491 cm^3
• Polarizability: 38.473606 Å^3
• Polar Surface Area: 54.78 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: 2.97
• LOG S: -4.24
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 5