3,3-dimethyl-1-{2-oxo-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}urea

• ChemBase ID: 701308
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: N1(C(=O)CNC(=O)N(C)C)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: CN(C(=O)NCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)C
• InChI: InChI=1S/C21H32N4O2/c1-23(2)21(27)22-13-20(26)25-15-18-10-11-19(25)16-24(14-18)12-6-9-17-7-4-3-5-8-17/h3-5,7-8,18-19H,6,9-16H2,1-2H3,(H,22,27)/t18-,19+/m0/s1
• InChIKey: YOHMDXDGXHSTPY-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-{2-oxo-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}urea
• IUPAC Traditional name: 3,3-dimethyl-1-{2-oxo-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}urea
• Synonyms: N,N-dimethyl-N'-{2-oxo-2-[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.181585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9964327
• LogD (pH = 7.4): -0.5191061
• Log P: 1.3004959
• Molar Refractivity: 107.373 cm^3
• Polarizability: 41.4972 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.65
• LOG S: -4.18
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 6