(3S,4R)-1-(1H-indole-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 520996
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: N1(C(=O)c2[nH]c3c(c2)cccc3)C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C21H20N2O4/c1-27-19-9-5-3-7-14(19)15-11-23(12-16(15)21(25)26)20(24)18-10-13-6-2-4-8-17(13)22-18/h2-10,15-16,22H,11-12H2,1H3,(H,25,26)/t15-,16+/m0/s1
• InChIKey: VQFXBAKYAXYIKH-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(1H-indole-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(1H-indole-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(1H-indol-2-ylcarbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.148335
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0478575
• LogD (pH = 7.4): -0.65238434
• Log P: 2.4155564
• Molar Refractivity: 100.5505 cm^3
• Polarizability: 39.467655 Å^3
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.4
• LOG S: -3.05
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 4