2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,4,7-trimethyl-1H-indole

• ChemBase ID: 787728
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C18H24N2O2/c1-11-7-8-12(2)16-15(11)13(3)17(19-16)18(21)20-9-5-6-14(20)10-22-4/h7-8,14,19H,5-6,9-10H2,1-4H3/t14-/m0/s1
• InChIKey: QGEFAFMNSQZSEO-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,4,7-trimethyl-1H-indole
• IUPAC Traditional name: 2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,4,7-trimethyl-1H-indole
• Synonyms: 2-{[(2S)-2-(methoxymethyl)-1-pyrrolidinyl]carbonyl}-3,4,7-trimethyl-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.192655
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2488544
• LogD (pH = 7.4): 3.2488544
• Log P: 3.2488546
• Molar Refractivity: 89.2721 cm^3
• Polarizability: 34.682312 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.41
• LOG S: -2.6
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 3