(3S,4R)-4-(3-fluorophenyl)-1-(1-methyl-1H-indole-4-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 518588
• Molecular Formular: C21H19FN2O3
• Molecular Mass: 366.3855632
• Monoisotopic Mass: 366.1379707
• SMILES: N1(C(=O)c2c3ccn(c3ccc2)C)C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cccc2c1ccn2C
• InChI: InChI=1S/C21H19FN2O3/c1-23-9-8-15-16(6-3-7-19(15)23)20(25)24-11-17(18(12-24)21(26)27)13-4-2-5-14(22)10-13/h2-10,17-18H,11-12H2,1H3,(H,26,27)/t17-,18+/m0/s1
• InChIKey: AKHWPOBMQKZTTH-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(3-fluorophenyl)-1-(1-methyl-1H-indole-4-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(3-fluorophenyl)-1-(1-methylindole-4-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(3-fluorophenyl)-1-[(1-methyl-1H-indol-4-yl)carbonyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.227853
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7272412
• LogD (pH = 7.4): 0.0052903965
• Log P: 3.0196044
• Molar Refractivity: 99.3229 cm^3
• Polarizability: 38.368423 Å^3
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.3
• LOG S: -3.84
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 3