(1R,5R)-6-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 341774
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncc(c(c1)O)OC
• Canonical SMILES: COc1cnc(cc1O)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C17H26N4O3/c1-19(2)17(23)21-9-12-4-5-14(11-21)20(8-12)10-13-6-15(22)16(24-3)7-18-13/h6-7,12,14H,4-5,8-11H2,1-3H3,(H,18,22)/t12-,14-/m1/s1
• InChIKey: BOWXGOYMKXNUAL-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-6-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-6-[(4-hydroxy-5-methoxy-2-pyridinyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.418163
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6251687
• LogD (pH = 7.4): 0.04632842
• Log P: 0.07511213
• Molar Refractivity: 90.9785 cm^3
• Polarizability: 35.24539 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.01
• LOG S: -2.09
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 3