(3R,4S)-4-(4-methoxyphenyl)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)pyrrolidin-3-amine

• ChemBase ID: 691717
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: c1(n(nnn1)c1ccccc1)N1C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)c1nnnn1c1ccccc1
• InChI: InChI=1S/C18H20N6O/c1-25-15-9-7-13(8-10-15)16-11-23(12-17(16)19)18-20-21-22-24(18)14-5-3-2-4-6-14/h2-10,16-17H,11-12,19H2,1H3/t16-,17+/m1/s1
• InChIKey: DQJXBJOQPKTCQM-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-(4-methoxyphenyl)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-(4-methoxyphenyl)-1-(1-phenyl-1,2,3,4-tetrazol-5-yl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-(4-methoxyphenyl)-1-(1-phenyl-1H-tetrazol-5-yl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5887762
• LogD (pH = 7.4): 0.25549772
• Log P: 2.4096384
• Molar Refractivity: 98.3858 cm^3
• Polarizability: 36.98525 Å^3
• Polar Surface Area: 82.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.88
• LOG S: -2.25
• Polar Surface Area: 82.09 Å^2
• Rotatable Bonds: 4