(1s,4s)-4-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamido]cyclohexane-1-carboxylic acid

• ChemBase ID: 475857
• Molecular Formular: C18H21FN2O3
• Molecular Mass: 332.3693432
• Monoisotopic Mass: 332.15362076
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)N[C@@H]1CC[C@H](C(=O)O)CC1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)N[C@@H]1CC[C@@H](CC1)C(=O)O
• InChI: InChI=1S/C18H21FN2O3/c1-10-14(13-3-2-4-15(19)17(13)20-10)9-16(22)21-12-7-5-11(6-8-12)18(23)24/h2-4,11-12,20H,5-9H2,1H3,(H,21,22)(H,23,24)/t11-,12+
• InChIKey: CFGPSGLHBPGOKM-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamido]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1s,4s)-4-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamido]cyclohexane-1-carboxylic acid
• Synonyms: cis-4-{[(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino}cyclohexanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.508242
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4581184
• LogD (pH = 7.4): -0.31153694
• Log P: 2.490768
• Molar Refractivity: 87.7912 cm^3
• Polarizability: 34.531296 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.76
• LOG S: -3.13
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4