(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase ID: 788385
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: C(=O)(N1[C@H](CO)CCC1)Nc1cc2c(cc1)CCC2
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C15H20N2O2/c18-10-14-5-2-8-17(14)15(19)16-13-7-6-11-3-1-4-12(11)9-13/h6-7,9,14,18H,1-5,8,10H2,(H,16,19)/t14-/m0/s1
• InChIKey: RRPRBAMGWIYRFX-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• Synonyms: (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.688574
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1079109
• LogD (pH = 7.4): 2.1079106
• Log P: 2.1079109
• Molar Refractivity: 75.7758 cm^3
• Polarizability: 28.241346 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.43
• LOG S: -2.32
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2