N-methyl-2-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxamide

• ChemBase ID: 493804
• Molecular Formular: C17H26N4O
• Molecular Mass: 302.41454
• Monoisotopic Mass: 302.21066147
• SMILES: N1(c2c(C(=O)NC)cccn2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)c1ncccc1C(=O)NC
• InChI: InChI=1S/C17H26N4O/c1-3-9-20-10-13-6-7-14(20)12-21(11-13)16-15(17(22)18-2)5-4-8-19-16/h4-5,8,13-14H,3,6-7,9-12H2,1-2H3,(H,18,22)/t13-,14-/m1/s1
• InChIKey: ZXMOQPLBFBGYOY-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-methyl-2-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxamide
• Synonyms: N-methyl-2-[(1R*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.107818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4453754
• LogD (pH = 7.4): 0.087606095
• Log P: 1.8289272
• Molar Refractivity: 89.7624 cm^3
• Polarizability: 33.728542 Å^3
• Polar Surface Area: 48.47 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: 1.76
• LOG S: -2.91
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4