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

• ChemBase ID: 598047
• Molecular Formular: C18H23N5O2S
• Molecular Mass: 373.47252
• Monoisotopic Mass: 373.157246
• SMILES: c1(nc(sc1)C)C(=O)N[C@@H]1C[C@H](N(C1)Cc1ncccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccn1)NC(=O)c1csc(n1)C
• InChI: InChI=1S/C18H23N5O2S/c1-3-19-18(25)16-8-14(22-17(24)15-11-26-12(2)21-15)10-23(16)9-13-6-4-5-7-20-13/h4-7,11,14,16H,3,8-10H2,1-2H3,(H,19,25)(H,22,24)/t14-,16+/m1/s1
• InChIKey: PQUZWNLPBRKZNK-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.398603
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.041347172
• LogD (pH = 7.4): 0.23083176
• Log P: 0.23386998
• Molar Refractivity: 99.1268 cm^3
• Polarizability: 38.186428 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: -1.07
• LOG S: -1.02
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6