N-[(3R,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyridine-2-carboxamide

• ChemBase ID: 578864
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2ncccc2)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NC(=O)c1ccccn1
• InChI: InChI=1S/C22H26N4O2/c1-2-23-22(28)20-13-17(25-21(27)19-9-5-6-10-24-19)14-26(20)18-11-15-7-3-4-8-16(15)12-18/h3-10,17-18,20H,2,11-14H2,1H3,(H,23,28)(H,25,27)/t17-,20+/m1/s1
• InChIKey: ZFCAUAPKUJKYHU-XLIONFOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyridine-2-carboxamide
• Synonyms: N-{(3R,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}pyridine-2-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.564057
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.017272428
• LogD (pH = 7.4): 1.5300856
• Log P: 1.7588574
• Molar Refractivity: 107.7347 cm^3
• Polarizability: 41.39959 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.26
• LOG S: -3.04
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5