(1R,5R)-6-(pyridin-2-ylmethyl)-3-(pyrrolidine-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 396959
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: N1(C(=O)N2CCCC2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1CCCC1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C18H26N4O/c23-18(20-9-3-4-10-20)22-12-15-6-7-17(14-22)21(11-15)13-16-5-1-2-8-19-16/h1-2,5,8,15,17H,3-4,6-7,9-14H2/t15-,17-/m1/s1
• InChIKey: HGADSTASWJGVDK-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(pyridin-2-ylmethyl)-3-(pyrrolidine-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(pyridin-2-ylmethyl)-3-(pyrrolidine-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(2-pyridinylmethyl)-3-(1-pyrrolidinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.59985775
• LogD (pH = 7.4): 0.78649616
• Log P: 0.9421462
• Molar Refractivity: 90.0754 cm^3
• Polarizability: 35.050804 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.32
• LOG S: -1.32
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 2