1-[(2-fluorophenyl)methyl]-3-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase ID: 751338
• Molecular Formular: C23H27FN2O3
• Molecular Mass: 398.4704832
• Monoisotopic Mass: 398.20057095
• SMILES: n1(c2c(c(c1C)CC(=O)N1[C@H](CO)CCC1)C(=O)CCC2)Cc1c(F)cccc1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1F
• InChI: InChI=1S/C23H27FN2O3/c1-15-18(12-22(29)25-11-5-7-17(25)14-27)23-20(9-4-10-21(23)28)26(15)13-16-6-2-3-8-19(16)24/h2-3,6,8,17,27H,4-5,7,9-14H2,1H3/t17-/m0/s1
• InChIKey: RFGWTZZRXWJCHY-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-3-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-3-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-2-methyl-6,7-dihydro-5H-indol-4-one
• Synonyms: 1-(2-fluorobenzyl)-3-{2-[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]-2-oxoethyl}-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.06688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.469135
• LogD (pH = 7.4): 2.4691353
• Log P: 2.4691353
• Molar Refractivity: 110.4191 cm^3
• Polarizability: 41.514183 Å^3
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.0
• LOG S: -4.52
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 5