3,3-dimethyl-1-[(3S,4R)-1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase ID: 360471
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: C(=O)(N[C@H]1[C@@H](CN(C1)Cc1cc(no1)c1ccc(cc1)C)C(C)C)N(C)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(c1)CN1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C21H30N4O2/c1-14(2)18-12-25(13-20(18)22-21(26)24(4)5)11-17-10-19(23-27-17)16-8-6-15(3)7-9-16/h6-10,14,18,20H,11-13H2,1-5H3,(H,22,26)/t18-,20+/m0/s1
• InChIKey: WFTLVLNTXZCWMM-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-[(3S,4R)-1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC Traditional name: 1-[(3S,4R)-4-isopropyl-1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}pyrrolidin-3-yl]-3,3-dimethylurea
• Synonyms: N'-((3S*,4R*)-4-isopropyl-1-{[3-(4-methylphenyl)isoxazol-5-yl]methyl}pyrrolidin-3-yl)-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.998797
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4100478
• LogD (pH = 7.4): 2.1841636
• Log P: 3.0404687
• Molar Refractivity: 107.7219 cm^3
• Polarizability: 42.426895 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.78
• LOG S: -4.28
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 5