1-[(3S,4R)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase ID: 526440
• Molecular Formular: C16H28N4O2
• Molecular Mass: 308.41912
• Monoisotopic Mass: 308.22122616
• SMILES: c1(c(onc1C)C)CN1C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)Cc1c(C)noc1C)C
• InChI: InChI=1S/C16H28N4O2/c1-10(2)13-7-20(8-14-11(3)18-22-12(14)4)9-15(13)17-16(21)19(5)6/h10,13,15H,7-9H2,1-6H3,(H,17,21)/t13-,15+/m0/s1
• InChIKey: XWMOUCYVTQNEFH-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.915997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7354475
• LogD (pH = 7.4): 0.038692508
• Log P: 0.90490204
• Molar Refractivity: 87.7802 cm^3
• Polarizability: 33.246178 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -2.85
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 4