(3R,4S)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 592410
• Molecular Formular: C14H27N5
• Molecular Mass: 265.39768
• Monoisotopic Mass: 265.22664589
• SMILES: c1(ncnn1CC)CN1C[C@@H]([C@H](C1)N(C)C)C(C)C
• Canonical SMILES: CCn1ncnc1CN1C[C@@H]([C@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C14H27N5/c1-6-19-14(15-10-16-19)9-18-7-12(11(2)3)13(8-18)17(4)5/h10-13H,6-9H2,1-5H3/t12-,13+/m1/s1
• InChIKey: MKSBYQJBIGXJET-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.184726
• LogD (pH = 7.4): -1.0398899
• Log P: 1.2637151
• Molar Refractivity: 90.9055 cm^3
• Polarizability: 30.594576 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.36
• LOG S: -1.29
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5