methyl 1-[(3S,5S)-5-[(furan-2-ylmethyl)carbamoyl]-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 528915
• Molecular Formular: C24H31N5O4
• Molecular Mass: 453.53404
• Monoisotopic Mass: 453.2376045
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)CC1=CC[C@@H](C(=C)C)CC1)C(=O)NCc1occc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)NCc1ccco1)CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C24H31N5O4/c1-16(2)18-8-6-17(7-9-18)13-28-14-19(29-15-21(26-27-29)24(31)32-3)11-22(28)23(30)25-12-20-5-4-10-33-20/h4-6,10,15,18-19,22H,1,7-9,11-14H2,2-3H3,(H,25,30)/t18-,19+,22+/m1/s1
• InChIKey: PTKDKGDBXHREGR-DXIQSLLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(3S,5S)-5-[(furan-2-ylmethyl)carbamoyl]-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: methyl 1-[(3S,5S)-5-[(furan-2-ylmethyl)carbamoyl]-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• Synonyms: methyl 1-((3S,5S)-5-{[(2-furylmethyl)amino]carbonyl}-1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-3-pyrrolidinyl)-1H-1,2,3-triazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.766243
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0729388
• LogD (pH = 7.4): 2.3959737
• Log P: 2.5254152
• Molar Refractivity: 135.1034 cm^3
• Polarizability: 47.442646 Å^3
• Polar Surface Area: 102.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 4.64
• LOG S: -4.77
• Polar Surface Area: 102.49 Å^2
• Rotatable Bonds: 8