1-(adamantan-1-yl)-3-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea

• ChemBase ID: 794102
• Molecular Formular: C16H26FN3O
• Molecular Mass: 295.3955432
• Monoisotopic Mass: 295.20599069
• SMILES: C12(NC(=O)NC[C@H]3NC[C@H](C3)F)CC3CC(C1)CC(C2)C3
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C16H26FN3O/c17-13-4-14(18-8-13)9-19-15(21)20-16-5-10-1-11(6-16)3-12(2-10)7-16/h10-14,18H,1-9H2,(H2,19,20,21)/t10?,11?,12?,13-,14-,16?/m0/s1
• InChIKey: RLTKAZJAMAAWML-FUDOWXGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)-3-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea
• IUPAC Traditional name: 1-(adamantan-1-yl)-3-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea
• Synonyms: N-1-adamantyl-N'-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.707165
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.9831806
• LogD (pH = 7.4): -0.46261454
• Log P: 1.01948
• Molar Refractivity: 78.1142 cm^3
• Polarizability: 30.869532 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 1.75
• LOG S: -2.85
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 3