N-(pyridin-3-yl)-3-[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propanamide

• ChemBase ID: 753771
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: N1(c2ncccn2)C[C@@H]2N(C[C@H](C1)CC2)CCC(=O)Nc1cnccc1
• Canonical SMILES: O=C(Nc1cccnc1)CCN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C19H24N6O/c26-18(23-16-3-1-7-20-11-16)6-10-24-12-15-4-5-17(24)14-25(13-15)19-21-8-2-9-22-19/h1-3,7-9,11,15,17H,4-6,10,12-14H2,(H,23,26)/t15-,17-/m1/s1
• InChIKey: QFAIZIXEZWXSQH-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-yl)-3-[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propanamide
• IUPAC Traditional name: N-(pyridin-3-yl)-3-[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propanamide
• Synonyms: N-3-pyridinyl-3-[(1R*,5R*)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.672949
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7902786
• LogD (pH = 7.4): -0.043642633
• Log P: 1.1853966
• Molar Refractivity: 101.8728 cm^3
• Polarizability: 38.060024 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.12
• LOG S: -3.58
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 5