3-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propanamide

• ChemBase ID: 359240
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)CCC(=O)N
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)CCC(=O)N
• InChI: InChI=1S/C18H27N3O2/c1-23-17-6-3-14(4-7-17)10-20-11-15-2-5-16(13-20)21(12-15)9-8-18(19)22/h3-4,6-7,15-16H,2,5,8-13H2,1H3,(H2,19,22)/t15-,16+/m0/s1
• InChIKey: UGDOXMKAPRXCOQ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propanamide
• IUPAC Traditional name: 3-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propanamide
• Synonyms: 3-[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.473623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5391567
• LogD (pH = 7.4): -0.33214825
• Log P: 1.0822304
• Molar Refractivity: 91.5416 cm^3
• Polarizability: 35.903603 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.39
• LOG S: -1.85
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 6