1-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase ID: 628843
• Molecular Formular: C22H23ClN2O2
• Molecular Mass: 382.88322
• Monoisotopic Mass: 382.14480567
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N1CC(C(C1)(O)C)(C)C
• Canonical SMILES: Clc1ccc2c(c1)c(c1ccccc1)c([nH]2)C(=O)N1CC(C(C1)(C)C)(C)O
• InChI: InChI=1S/C22H23ClN2O2/c1-21(2)12-25(13-22(21,3)27)20(26)19-18(14-7-5-4-6-8-14)16-11-15(23)9-10-17(16)24-19/h4-11,24,27H,12-13H2,1-3H3
• InChIKey: FOKZZPCMPDBMIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC Traditional name: 1-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol
• Synonyms: 1-[(5-chloro-3-phenyl-1H-indol-2-yl)carbonyl]-3,4,4-trimethylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.269753
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.051623
• LogD (pH = 7.4): 4.051618
• Log P: 4.051623
• Molar Refractivity: 108.0912 cm^3
• Polarizability: 43.991505 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.67
• LOG S: -4.27
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 2