(1R,5R)-6-benzyl-3-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 771822
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)Cc2ccccc2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)C
• InChI: InChI=1S/C22H29N3O2/c1-16(2)10-19-11-21(27-23-19)22(26)25-14-18-8-9-20(15-25)24(13-18)12-17-6-4-3-5-7-17/h3-7,11,16,18,20H,8-10,12-15H2,1-2H3/t18-,20-/m1/s1
• InChIKey: QYBJOGGUAWLKHM-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-benzyl-3-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-benzyl-3-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-benzyl-3-[(3-isobutyl-5-isoxazolyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.81759095
• LogD (pH = 7.4): 2.5788295
• Log P: 3.2609575
• Molar Refractivity: 107.1014 cm^3
• Polarizability: 40.83102 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.16
• LOG S: -3.72
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5