(3R,5S)-N-(adamantan-2-yl)-1-(propan-2-yl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine

• ChemBase ID: 740249
• Molecular Formular: C29H41F3N4O
• Molecular Mass: 518.6572496
• Monoisotopic Mass: 518.32324661
• SMILES: N1([C@H](C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)C[C@@H](NC2C3CC4CC2CC(C3)C4)C1)C(C)C
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1C(C)C)NC1C2CC3CC1CC(C2)C3)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C29H41F3N4O/c1-18(2)36-17-24(33-27-21-11-19-10-20(13-21)14-22(27)12-19)16-26(36)28(37)35-8-6-34(7-9-35)25-5-3-4-23(15-25)29(30,31)32/h3-5,15,18-22,24,26-27,33H,6-14,16-17H2,1-2H3/t19?,20?,21?,22?,24-,26+,27?/m1/s1
• InChIKey: PDGAHTPGUZPHTR-IFZKCBSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-(adamantan-2-yl)-1-(propan-2-yl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• IUPAC Traditional name: (3R,5S)-N-(adamantan-2-yl)-1-isopropyl-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• Synonyms: (3R,5S)-N-2-adamantyl-1-isopropyl-5-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}carbonyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1751227
• LogD (pH = 7.4): 1.7666532
• Log P: 4.669591
• Molar Refractivity: 139.8645 cm^3
• Polarizability: 53.552025 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.32
• LOG S: -5.27
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 4