3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]urea

• ChemBase ID: 670317
• Molecular Formular: C18H26F3N3O
• Molecular Mass: 357.4137496
• Monoisotopic Mass: 357.20279713
• SMILES: C(=O)(N[C@H]1[C@@H](CN(C1)Cc1c(C(F)(F)F)cccc1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C18H26F3N3O/c1-12(2)14-10-24(11-16(14)22-17(25)23(3)4)9-13-7-5-6-8-15(13)18(19,20)21/h5-8,12,14,16H,9-11H2,1-4H3,(H,22,25)/t14-,16+/m0/s1
• InChIKey: UVYQPNQZMTVDRM-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]urea
• IUPAC Traditional name: 1-[(3S,4R)-4-isopropyl-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]-3,3-dimethylurea
• Synonyms: N'-{(3S*,4R*)-4-isopropyl-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.814009
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.70846295
• LogD (pH = 7.4): 2.459972
• Log P: 3.0872736
• Molar Refractivity: 92.5707 cm^3
• Polarizability: 34.743248 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.43
• LOG S: -4.74
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5