(3R,4S)-1-(3,5-dimethyl-1H-indole-2-carbonyl)-4-phenylpyrrolidin-3-amine

• ChemBase ID: 822891
• Molecular Formular: C21H23N3O
• Molecular Mass: 333.42682
• Monoisotopic Mass: 333.18411237
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C21H23N3O/c1-13-8-9-19-16(10-13)14(2)20(23-19)21(25)24-11-17(18(22)12-24)15-6-4-3-5-7-15/h3-10,17-18,23H,11-12,22H2,1-2H3/t17-,18+/m1/s1
• InChIKey: HLTJQKVKOOPRAA-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(3,5-dimethyl-1H-indole-2-carbonyl)-4-phenylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(3,5-dimethyl-1H-indole-2-carbonyl)-4-phenylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-[(3,5-dimethyl-1H-indol-2-yl)carbonyl]-4-phenylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.745702
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.1794632
• LogD (pH = 7.4): 1.5007734
• Log P: 3.0811896
• Molar Refractivity: 101.004 cm^3
• Polarizability: 39.708065 Å^3
• Polar Surface Area: 62.12 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: 1.93
• LOG S: -3.28
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 2