N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1H-indole-5-carboxamide

• ChemBase ID: 753875
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: N1([C@@H](C[C@@H](NC(=O)c2cc3c([nH]cc3)cc2)C1)CO)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C15H19N3O2/c1-18-8-12(7-13(18)9-19)17-15(20)11-2-3-14-10(6-11)4-5-16-14/h2-6,12-13,16,19H,7-9H2,1H3,(H,17,20)/t12-,13+/m1/s1
• InChIKey: PPCMAPOVGIFHEW-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1H-indole-5-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1H-indole-5-carboxamide
• Synonyms: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1H-indole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.754076
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.8418773
• LogD (pH = 7.4): -0.10055669
• Log P: 0.48283562
• Molar Refractivity: 77.6678 cm^3
• Polarizability: 30.830242 Å^3
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.88
• LOG S: -1.95
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 3