7-fluoro-2-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methyl-1H-indole

• ChemBase ID: 316077
• Molecular Formular: C16H19FN2O2
• Molecular Mass: 290.3326632
• Monoisotopic Mass: 290.14305608
• SMILES: c1(C(=O)N2[C@@H](COC)CCC2)[nH]c2c(c1C)cccc2F
• Canonical SMILES: COC[C@H]1CCCN1C(=O)c1[nH]c2c(c1C)cccc2F
• InChI: InChI=1S/C16H19FN2O2/c1-10-12-6-3-7-13(17)15(12)18-14(10)16(20)19-8-4-5-11(19)9-21-2/h3,6-7,11,18H,4-5,8-9H2,1-2H3/t11-/m1/s1
• InChIKey: PNZMUFYWDKGMNK-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methyl-1H-indole
• IUPAC Traditional name: 7-fluoro-2-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methyl-1H-indole
• Synonyms: 7-fluoro-2-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-3-methyl-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824437
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3647134
• LogD (pH = 7.4): 2.3646994
• Log P: 2.3647137
• Molar Refractivity: 79.4061 cm^3
• Polarizability: 30.808992 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: 0.54
• LOG S: -1.78
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 3