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

• ChemBase ID: 827418
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ccncc2)C(=O)O)cn(c2c1cccc2)C
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccncc1)C(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C20H19N3O3/c1-22-10-16(14-4-2-3-5-18(14)22)19(24)23-11-15(17(12-23)20(25)26)13-6-8-21-9-7-13/h2-10,15,17H,11-12H2,1H3,(H,25,26)/t15-,17+/m0/s1
• InChIKey: QQUAWPQDOIZAQU-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0472045
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30722928
• LogD (pH = 7.4): -1.3178947
• Log P: 0.5994914
• Molar Refractivity: 96.9496 cm^3
• Polarizability: 37.811485 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.76
• LOG S: -1.1
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3