(1R,5R)-6-(cyclobutylmethyl)-3-(2-methoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 437275
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: N1(C(=O)c2c(nccc2)OC)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: COc1ncccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C19H27N3O2/c1-24-18-17(6-3-9-20-18)19(23)22-12-15-7-8-16(13-22)21(11-15)10-14-4-2-5-14/h3,6,9,14-16H,2,4-5,7-8,10-13H2,1H3/t15-,16-/m1/s1
• InChIKey: PXTGXEVCDMZFCR-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(cyclobutylmethyl)-3-(2-methoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(cyclobutylmethyl)-3-(2-methoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(2-methoxy-3-pyridinyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0962157
• LogD (pH = 7.4): 0.46934336
• Log P: 2.1327038
• Molar Refractivity: 93.9641 cm^3
• Polarizability: 36.227192 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.4
• LOG S: -3.65
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4