2-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-1H-indole

• ChemBase ID: 508556
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: c1([nH]c2c(c1)cccc2)CN1[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C15H20N2O/c1-18-11-14-6-4-8-17(14)10-13-9-12-5-2-3-7-15(12)16-13/h2-3,5,7,9,14,16H,4,6,8,10-11H2,1H3/t14-/m0/s1
• InChIKey: DKUNFSPVARLMBS-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-1H-indole
• IUPAC Traditional name: 2-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-1H-indole
• Synonyms: 2-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.660442
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7724837
• LogD (pH = 7.4): 0.880542
• Log P: 2.3519948
• Molar Refractivity: 73.8194 cm^3
• Polarizability: 29.96715 Å^3
• Polar Surface Area: 28.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.77
• LOG S: -1.49
• Polar Surface Area: 28.26 Å^2
• Rotatable Bonds: 4