N-[(3R,5S)-5-(ethylcarbamoyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-4-methyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase ID: 620119
• Molecular Formular: C17H22N6O2S
• Molecular Mass: 374.46058
• Monoisotopic Mass: 374.15249497
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)Cc2ccncc2)C(=O)NCC)c(nns1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccncc1)NC(=O)c1snnc1C
• InChI: InChI=1S/C17H22N6O2S/c1-3-19-16(24)14-8-13(20-17(25)15-11(2)21-22-26-15)10-23(14)9-12-4-6-18-7-5-12/h4-7,13-14H,3,8-10H2,1-2H3,(H,19,24)(H,20,25)/t13-,14+/m1/s1
• InChIKey: BBCJKRYJBXJPIA-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-4-methyl-1,2,3-thiadiazole-5-carboxamide
• Synonyms: (4R)-N-ethyl-4-{[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]amino}-1-(pyridin-4-ylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.621749
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.47096246
• LogD (pH = 7.4): -0.16841182
• Log P: -0.16276254
• Molar Refractivity: 99.0455 cm^3
• Polarizability: 37.37544 Å^3
• Polar Surface Area: 100.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.92
• LOG S: -1.15
• Polar Surface Area: 100.11 Å^2
• Rotatable Bonds: 6