4-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

• ChemBase ID: 696365
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: N1(c2cc(C(=O)NCc3cnccc3)ncc2)[C@@H]2CN(CC[C@H]1CC2)C
• Canonical SMILES: CN1CC[C@@H]2N([C@H](C1)CC2)c1ccnc(c1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C20H25N5O/c1-24-10-7-16-4-5-18(14-24)25(16)17-6-9-22-19(11-17)20(26)23-13-15-3-2-8-21-12-15/h2-3,6,8-9,11-12,16,18H,4-5,7,10,13-14H2,1H3,(H,23,26)/t16-,18+/m1/s1
• InChIKey: AGLFVFGVHYYAAP-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• IUPAC Traditional name: 4-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• Synonyms: 4-[(1S*,6R*)-3-methyl-3,9-diazabicyclo[4.2.1]non-9-yl]-N-(3-pyridinylmethyl)-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.483084
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9751927
• LogD (pH = 7.4): -0.24583569
• Log P: 1.2629956
• Molar Refractivity: 102.1854 cm^3
• Polarizability: 38.7375 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.63
• LOG S: -1.24
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4