(2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(2,5-dimethylphenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 700941
• Molecular Formular: C29H34N4O
• Molecular Mass: 454.60646
• Monoisotopic Mass: 454.27326173
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1c(ccc(c1)C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: Cc1ccc(c(c1)CN[C@H]1C[C@H](N(C1)C1Cc2c(C1)cccc2)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C29H34N4O/c1-20-9-10-21(2)25(12-20)18-31-26-15-28(29(34)32-17-22-6-5-11-30-16-22)33(19-26)27-13-23-7-3-4-8-24(23)14-27/h3-12,16,26-28,31H,13-15,17-19H2,1-2H3,(H,32,34)/t26-,28-/m0/s1
• InChIKey: UAILLALZNRTHND-XCZPVHLTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(2,5-dimethylphenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(2,5-dimethylphenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-[(2,5-dimethylbenzyl)amino]-N-(3-pyridinylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.276121
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7874023
• LogD (pH = 7.4): 2.302437
• Log P: 4.2515473
• Molar Refractivity: 137.326 cm^3
• Polarizability: 53.24238 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.22
• LOG S: -4.86
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7