(2S)-2-(hydroxymethyl)-N-(1H-indol-5-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 601749
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: C(=O)(N1[C@H](CO)CCC1)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C14H17N3O2/c18-9-12-2-1-7-17(12)14(19)16-11-3-4-13-10(8-11)5-6-15-13/h3-6,8,12,15,18H,1-2,7,9H2,(H,16,19)/t12-/m0/s1
• InChIKey: WNHQEEQYGZHZDU-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(hydroxymethyl)-N-(1H-indol-5-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-2-(hydroxymethyl)-N-(1H-indol-5-yl)pyrrolidine-1-carboxamide
• Synonyms: (2S)-2-(hydroxymethyl)-N-1H-indol-5-ylpyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 1.1989872
• Molar Refractivity: 73.9811 cm^3
• Polarizability: 28.79812 Å^3
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.156876
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.1989872
• LogD (pH = 7.4): 1.1989865

供应商提供(Chembridge)

• Log P: 0.23
• LOG S: -2.6
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 3