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

• ChemBase ID: 344058
• Molecular Formular: C19H25N5O3S
• Molecular Mass: 403.4985
• Monoisotopic Mass: 403.16781069
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)C1CCCC1)C(=O)NCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)NCc1cccs1)C1CCCC1
• InChI: InChI=1S/C19H25N5O3S/c1-27-19(26)16-12-24(22-21-16)14-9-17(23(11-14)13-5-2-3-6-13)18(25)20-10-15-7-4-8-28-15/h4,7-8,12-14,17H,2-3,5-6,9-11H2,1H3,(H,20,25)/t14-,17+/m1/s1
• InChIKey: OFJLBVUOVQPJKU-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.605072
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.24455312
• LogD (pH = 7.4): 1.8978263
• Log P: 2.2751331
• Molar Refractivity: 116.0219 cm^3
• Polarizability: 40.550186 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 1
• Log P: 3.17
• LOG S: -3.8