N-[(3R,4S)-4-cyclopropyl-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide

• ChemBase ID: 368118
• Molecular Formular: C14H23F3N2OS
• Molecular Mass: 324.4054296
• Monoisotopic Mass: 324.14831903
• SMILES: [C@H]1([C@@H](NC(=O)CC(F)(F)F)CN(C1)CCCSC)C1CC1
• Canonical SMILES: CSCCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)CC(F)(F)F
• InChI: InChI=1S/C14H23F3N2OS/c1-21-6-2-5-19-8-11(10-3-4-10)12(9-19)18-13(20)7-14(15,16)17/h10-12H,2-9H2,1H3,(H,18,20)/t11-,12+/m1/s1
• InChIKey: OHCSGXUQEYHHPR-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[3-(methylthio)propyl]-3-pyrrolidinyl}-3,3,3-trifluoropropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.365259
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.327954
• LogD (pH = 7.4): 0.118900105
• Log P: 1.9806188
• Molar Refractivity: 79.1088 cm^3
• Polarizability: 30.132318 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.44
• LOG S: -3.65
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8