N-[(3R,4S)-4-cyclopropyl-1-[2-methyl-5-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]acetamide

• ChemBase ID: 552949
• Molecular Formular: C18H21F3N2O2
• Molecular Mass: 354.3667496
• Monoisotopic Mass: 354.15551258
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2C)C[C@@H]([C@H](C1)NC(=O)C)C1CC1
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cc(ccc1C)C(F)(F)F
• InChI: InChI=1S/C18H21F3N2O2/c1-10-3-6-13(18(19,20)21)7-14(10)17(25)23-8-15(12-4-5-12)16(9-23)22-11(2)24/h3,6-7,12,15-16H,4-5,8-9H2,1-2H3,(H,22,24)/t15-,16+/m1/s1
• InChIKey: YZWSHDZVOWOIGZ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[2-methyl-5-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[2-methyl-5-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[2-methyl-5-(trifluoromethyl)benzoyl]-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.95086
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.379758
• LogD (pH = 7.4): 2.3797581
• Log P: 2.3797581
• Molar Refractivity: 87.6687 cm^3
• Polarizability: 32.389 Å^3
• Polar Surface Area: 49.41 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: 1.65
• LOG S: -3.19
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4