N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase ID: 502797
• Molecular Formular: C18H24FN3O
• Molecular Mass: 317.4010632
• Monoisotopic Mass: 317.19034062
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)Cc1c(C)[nH]c2c1cc(C)cc2C
• InChI: InChI=1S/C18H24FN3O/c1-10-4-11(2)18-16(5-10)15(12(3)22-18)7-17(23)21-9-14-6-13(19)8-20-14/h4-5,13-14,20,22H,6-9H2,1-3H3,(H,21,23)/t13-,14-/m0/s1
• InChIKey: RBQBZJQMQODQPF-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• Synonyms: N-{[(2S,4S)-4-fluoro-2-pyrrolidinyl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585197
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.80606574
• LogD (pH = 7.4): 0.71343356
• Log P: 2.197449
• Molar Refractivity: 89.9645 cm^3
• Polarizability: 35.38998 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 1.73
• LOG S: -2.99
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 4