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

• ChemBase ID: 604458
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cnccc2)C1)Cc1c(ccs1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1sccc1C)NC(=O)c1cccnc1
• InChI: InChI=1S/C19H24N4O2S/c1-3-21-19(25)16-9-15(22-18(24)14-5-4-7-20-10-14)11-23(16)12-17-13(2)6-8-26-17/h4-8,10,15-16H,3,9,11-12H2,1-2H3,(H,21,25)(H,22,24)/t15-,16-/m0/s1
• InChIKey: OBYMDMAXBCFKPD-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
• Synonyms: N-{(3S,5S)-5-[(ethylamino)carbonyl]-1-[(3-methyl-2-thienyl)methyl]pyrrolidin-3-yl}nicotinamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.900172
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.11404169
• LogD (pH = 7.4): 1.2616116
• Log P: 1.410993
• Molar Refractivity: 102.303 cm^3
• Polarizability: 39.024452 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.82
• LOG S: -2.62
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6