N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-3,5-dimethyl-1H-indole-2-carboxamide

• ChemBase ID: 865411
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1[nH]c2c(c1C)cc(cc2)C)CC
• InChI: InChI=1S/C21H30N4O2/c1-6-25(7-2)21(27)18-11-15(12-24(18)5)22-20(26)19-14(4)16-10-13(3)8-9-17(16)23-19/h8-10,15,18,23H,6-7,11-12H2,1-5H3,(H,22,26)/t15-,18+/m1/s1
• InChIKey: QJJNNOUSGSANOL-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-3,5-dimethyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-3,5-dimethyl-1H-indole-2-carboxamide
• Synonyms: N-{(3R,5S)-5-[(diethylamino)carbonyl]-1-methylpyrrolidin-3-yl}-3,5-dimethyl-1H-indole-2-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.780608
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6228314
• LogD (pH = 7.4): 1.9666259
• Log P: 2.1039796
• Molar Refractivity: 108.6079 cm^3
• Polarizability: 42.32339 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.66
• LOG S: -4.17
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 5