benzyl(methyl)({3-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecane-4-carbonyl]-1,2-oxazol-5-yl}methyl)amine

• ChemBase ID: 345320
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: c1(C(=O)N2[C@H]3C[C@@H]4C[C@@H](C2)C[C@H](C3)C4)noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C23H29N3O2/c1-25(13-16-5-3-2-4-6-16)15-21-12-22(24-28-21)23(27)26-14-19-8-17-7-18(9-19)11-20(26)10-17/h2-6,12,17-20H,7-11,13-15H2,1H3/t17-,18+,19+,20-
• InChIKey: XMEDUGVQCFOQQL-JVSBHGNQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(methyl)({3-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecane-4-carbonyl]-1,2-oxazol-5-yl}methyl)amine
• IUPAC Traditional name: benzyl(methyl)({3-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecane-4-carbonyl]-1,2-oxazol-5-yl}methyl)amine
• Synonyms: ({3-[(1R*,3s,6r,8S*)-4-azatricyclo[4.3.1.1~3,8~]undec-4-ylcarbonyl]isoxazol-5-yl}methyl)benzyl(methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8450565
• LogD (pH = 7.4): 3.2462053
• Log P: 3.4085279
• Molar Refractivity: 110.0818 cm^3
• Polarizability: 42.021515 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: 2.33
• LOG S: -3.96
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5