(3R,4S)-1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-4-propylpyrrolidin-3-amine

• ChemBase ID: 528981
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C16H21N5O/c1-2-6-12-9-20(10-14(12)17)16(22)15-11-21(19-18-15)13-7-4-3-5-8-13/h3-5,7-8,11-12,14H,2,6,9-10,17H2,1H3/t12-,14-/m0/s1
• InChIKey: HMMXEMHUSPHVCG-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(1-phenyl-1,2,3-triazole-4-carbonyl)-4-propylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0982181
• LogD (pH = 7.4): -0.10017869
• Log P: 1.8817102
• Molar Refractivity: 85.4113 cm^3
• Polarizability: 33.05656 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.79
• LOG S: -2.06
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4