{2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}urea

• ChemBase ID: 441292
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: N1(C(=O)CNC(=O)N)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CNC(=O)N
• InChI: InChI=1S/C18H26N4O3/c1-25-16-6-3-13(4-7-16)9-21-10-14-2-5-15(12-21)22(11-14)17(23)8-20-18(19)24/h3-4,6-7,14-15H,2,5,8-12H2,1H3,(H3,19,20,24)/t14-,15+/m0/s1
• InChIKey: MMOTUDBFGLWNPL-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}urea
• IUPAC Traditional name: 2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethylurea
• Synonyms: N-{2-[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.953834
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.800879
• LogD (pH = 7.4): -1.0327117
• Log P: -0.03775739
• Molar Refractivity: 94.6868 cm^3
• Polarizability: 36.740005 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.52
• LOG S: -2.17
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 5