methyl 1-[(3S,5S)-5-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 321145
• Molecular Formular: C32H40N6O3
• Molecular Mass: 556.6984
• Monoisotopic Mass: 556.31618917
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1ccc(c2ccccc2)cc1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C32H40N6O3/c1-41-32(40)28-22-38(35-34-28)27-18-30(31(39)33-19-26-10-7-17-36-16-6-5-11-29(26)36)37(21-27)20-23-12-14-25(15-13-23)24-8-3-2-4-9-24/h2-4,8-9,12-15,22,26-27,29-30H,5-7,10-11,16-21H2,1H3,(H,33,39)/t26-,27-,29+,30-/m0/s1
• InChIKey: UXUYTXYMJRPKJJ-HYHZCSIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(3S,5S)-5-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: methyl 1-[(3S,5S)-5-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• Synonyms: methyl 1-[(3S,5S)-1-(4-biphenylylmethyl)-5-({[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]amino}carbonyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.165837
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.89681816
• LogD (pH = 7.4): 1.859629
• Log P: 4.093872
• Molar Refractivity: 169.8375 cm^3
• Polarizability: 62.772106 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 4.09
• LOG S: -5.34
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 8