(1R,5R)-6-(cyclohexylmethyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 754843
• Molecular Formular: C20H29N3O
• Molecular Mass: 327.46376
• Monoisotopic Mass: 327.23106256
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCCCC1
• Canonical SMILES: O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCCCC1
• InChI: InChI=1S/C20H29N3O/c24-20(18-8-10-21-11-9-18)23-14-17-6-7-19(15-23)22(13-17)12-16-4-2-1-3-5-16/h8-11,16-17,19H,1-7,12-15H2/t17-,19-/m1/s1
• InChIKey: ICYBJVVTWLHCCS-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(cyclohexylmethyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(cyclohexylmethyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(cyclohexylmethyl)-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.78687567
• LogD (pH = 7.4): 0.54382914
• Log P: 2.5850549
• Molar Refractivity: 96.3894 cm^3
• Polarizability: 37.385944 Å^3
• Polar Surface Area: 36.44 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: 2.47
• LOG S: -3.7
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3