3-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyridin-2-amine

• ChemBase ID: 546016
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(Cc3c(nccc3)N)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccnc1N
• InChI: InChI=1S/C19H23N5O/c20-18-15(4-3-9-22-18)12-23-10-14-6-7-16(23)13-24(11-14)19(25)17-5-1-2-8-21-17/h1-5,8-9,14,16H,6-7,10-13H2,(H2,20,22)/t14-,16-/m1/s1
• InChIKey: PGJHDMMTRMKUFT-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyridin-2-amine
• IUPAC Traditional name: 3-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyridin-2-amine
• Synonyms: 3-{[(1R*,5R*)-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8851285
• LogD (pH = 7.4): 0.7839822
• Log P: 1.1289542
• Molar Refractivity: 97.742 cm^3
• Polarizability: 36.902237 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.14
• LOG S: -3.09
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3