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

• ChemBase ID: 351370
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 316.14230713
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)O)C(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)CCc1c[nH]c2c1cccc2)O
• InChI: InChI=1S/C17H20N2O4/c1-23-17(22)15-8-12(20)10-19(15)16(21)7-6-11-9-18-14-5-3-2-4-13(11)14/h2-5,9,12,15,18,20H,6-8,10H2,1H3/t12-,15+/m1/s1
• InChIKey: KIXKMUPQZRMQBB-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.776595
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.88866776
• LogD (pH = 7.4): 0.88866776
• Log P: 0.88866776
• Molar Refractivity: 84.1266 cm^3
• Polarizability: 33.96737 Å^3
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.1
• LOG S: -2.45
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 5