3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]urea

• ChemBase ID: 550795
• Molecular Formular: C16H26N4O
• Molecular Mass: 290.40384
• Monoisotopic Mass: 290.21066147
• SMILES: C(=O)(N[C@H]1[C@@H](CN(C1)Cc1ccncc1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)Cc1ccncc1)C
• InChI: InChI=1S/C16H26N4O/c1-12(2)14-10-20(9-13-5-7-17-8-6-13)11-15(14)18-16(21)19(3)4/h5-8,12,14-15H,9-11H2,1-4H3,(H,18,21)/t14-,15+/m0/s1
• InChIKey: GBUKCYCILQWPOT-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]urea
• IUPAC Traditional name: 1-[(3S,4R)-4-isopropyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3,3-dimethylurea
• Synonyms: N'-[(3S*,4R*)-4-isopropyl-1-(4-pyridinylmethyl)-3-pyrrolidinyl]-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.214661
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7279412
• LogD (pH = 7.4): 0.04592345
• Log P: 0.99175274
• Molar Refractivity: 84.4401 cm^3
• Polarizability: 32.823803 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.37
• LOG S: -1.19
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4