(3R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-cyclopropylpyrrolidin-3-amine

• ChemBase ID: 455999
• Molecular Formular: C16H16F6N2O
• Molecular Mass: 366.3014592
• Monoisotopic Mass: 366.11668246
• SMILES: N1(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C16H16F6N2O/c17-15(18,19)10-3-9(4-11(5-10)16(20,21)22)14(25)24-6-12(8-1-2-8)13(23)7-24/h3-5,8,12-13H,1-2,6-7,23H2/t12-,13+/m1/s1
• InChIKey: FBRAZTBCZMTVLO-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-cyclopropylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-cyclopropylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-cyclopropylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.053635657
• LogD (pH = 7.4): 0.95086217
• Log P: 2.9253387
• Molar Refractivity: 79.1574 cm^3
• Polarizability: 28.655783 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.91
• LOG S: -4.36
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4