3-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzonitrile

• ChemBase ID: 853059
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: N1(C(=O)c2cc(C#N)ccc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccc(c1)C#N
• InChI: InChI=1S/C18H23N3O/c1-2-8-20-11-15-6-7-17(20)13-21(12-15)18(22)16-5-3-4-14(9-16)10-19/h3-5,9,15,17H,2,6-8,11-13H2,1H3/t15-,17-/m1/s1
• InChIKey: CBICAAXPFUWHHE-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzonitrile
• IUPAC Traditional name: 3-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzonitrile
• Synonyms: 3-{[(1R*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.68861663
• LogD (pH = 7.4): 0.97201246
• Log P: 2.4238706
• Molar Refractivity: 87.7955 cm^3
• Polarizability: 33.47389 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.83
• LOG S: -3.2
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 3