(1R,5R)-6-(2-methoxyethyl)-N-(3-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 735479
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: N1(C(=O)Nc2cc(ccc2)C)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C18H27N3O2/c1-14-4-3-5-16(10-14)19-18(22)21-12-15-6-7-17(13-21)20(11-15)8-9-23-2/h3-5,10,15,17H,6-9,11-13H2,1-2H3,(H,19,22)/t15-,17-/m1/s1
• InChIKey: KGTPXGYGJQPBNP-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(2-methoxyethyl)-N-(3-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-6-(2-methoxyethyl)-N-(3-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-6-(2-methoxyethyl)-N-(3-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.418857
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5779757
• LogD (pH = 7.4): 1.1876682
• Log P: 2.2084143
• Molar Refractivity: 93.3473 cm^3
• Polarizability: 35.441883 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: 1.81
• LOG S: -3.06
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4