methyl 1-[(3R,5S)-1-(3-methylbut-2-en-1-yl)-5-[(thiophen-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 465659
• Molecular Formular: C19H25N5O3S
• Molecular Mass: 403.4985
• Monoisotopic Mass: 403.16781069
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)CC=C(C)C)C(=O)NCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)NCc1cccs1)CC=C(C)C
• InChI: InChI=1S/C19H25N5O3S/c1-13(2)6-7-23-11-14(24-12-16(21-22-24)19(26)27-3)9-17(23)18(25)20-10-15-5-4-8-28-15/h4-6,8,12,14,17H,7,9-11H2,1-3H3,(H,20,25)/t14-,17+/m1/s1
• InChIKey: LWHWHTBVZQUEEP-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(3R,5S)-1-(3-methylbut-2-en-1-yl)-5-[(thiophen-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: methyl 1-[(3R,5S)-1-(3-methylbut-2-en-1-yl)-5-[(thiophen-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• Synonyms: methyl 1-((3R,5S)-1-(3-methyl-2-buten-1-yl)-5-{[(2-thienylmethyl)amino]carbonyl}-3-pyrrolidinyl)-1H-1,2,3-triazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.655431
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1056205
• LogD (pH = 7.4): 2.2108974
• Log P: 2.2816772
• Molar Refractivity: 118.7269 cm^3
• Polarizability: 41.01817 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.49
• LOG S: -3.79
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7