(1R,5R)-N-(3-methoxyphenyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 449884
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: N1(C(=O)Nc2cc(OC)ccc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1cccc(c1)OC
• InChI: InChI=1S/C18H27N3O2/c1-3-9-20-11-14-7-8-16(20)13-21(12-14)18(22)19-15-5-4-6-17(10-15)23-2/h4-6,10,14,16H,3,7-9,11-13H2,1-2H3,(H,19,22)/t14-,16-/m1/s1
• InChIKey: PRKHMJBWRUMFRL-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N-(3-methoxyphenyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-N-(3-methoxyphenyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-N-(3-methoxyphenyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.996095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.75697094
• LogD (pH = 7.4): 0.81722635
• Log P: 2.4636276
• Molar Refractivity: 92.9984 cm^3
• Polarizability: 35.5025 Å^3
• Polar Surface Area: 44.81 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: 3.08
• LOG S: -4.14
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4