N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]pyridine-2-carboxamide

• ChemBase ID: 415755
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ncccc2)C1)Cc1cnccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccnc1)NC(=O)c1ccccn1
• InChI: InChI=1S/C19H23N5O2/c1-2-21-19(26)17-10-15(23-18(25)16-7-3-4-9-22-16)13-24(17)12-14-6-5-8-20-11-14/h3-9,11,15,17H,2,10,12-13H2,1H3,(H,21,26)(H,23,25)/t15-,17-/m0/s1
• InChIKey: XSURKUBASQNLFR-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]pyridine-2-carboxamide
• Synonyms: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]pyridine-2-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.46509
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.51666796
• LogD (pH = 7.4): 0.1332286
• Log P: 0.15286815
• Molar Refractivity: 97.843 cm^3
• Polarizability: 37.707245 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.03
• LOG S: -0.91
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6