(3S,4R)-1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase ID: 585655
• Molecular Formular: C23H26FN3O
• Molecular Mass: 379.4704432
• Monoisotopic Mass: 379.20599069
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)N(C)C)c2ccc(cc2)C)[nH]c2c(c1C)cc(cc2)F
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C23H26FN3O/c1-14-5-7-16(8-6-14)19-12-27(13-21(19)26(3)4)23(28)22-15(2)18-11-17(24)9-10-20(18)25-22/h5-11,19,21,25H,12-13H2,1-4H3/t19-,21+/m0/s1
• InChIKey: KVRHIZNIWRPWQG-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-[(5-fluoro-3-methyl-1H-indol-2-yl)carbonyl]-N,N-dimethyl-4-(4-methylphenyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.558932
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1296009
• LogD (pH = 7.4): 2.8729706
• Log P: 4.03952
• Molar Refractivity: 111.2897 cm^3
• Polarizability: 42.99646 Å^3
• Polar Surface Area: 39.34 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: 2.45
• LOG S: -4.06
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3