(1R,3s,6r,8S)-4-(4-ethylbenzoyl)-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase ID: 590613
• Molecular Formular: C19H25NO
• Molecular Mass: 283.4079
• Monoisotopic Mass: 283.19361443
• SMILES: N1(C(=O)c2ccc(cc2)CC)[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: CCc1ccc(cc1)C(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C19H25NO/c1-2-13-3-5-17(6-4-13)19(21)20-12-16-8-14-7-15(9-16)11-18(20)10-14/h3-6,14-16,18H,2,7-12H2,1H3/t14-,15+,16+,18-
• InChIKey: SWNXOPCFHLKHMM-FIDQPZAXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3s,6r,8S)-4-(4-ethylbenzoyl)-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC Traditional name: (1R,3s,6r,8S)-4-(4-ethylbenzoyl)-4-azatricyclo[4.3.1.1^3,^8]undecane
• Synonyms: (1R*,3s,6r,8S*)-4-(4-ethylbenzoyl)-4-azatricyclo[4.3.1.1~3,8~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0302505
• LogD (pH = 7.4): 4.030251
• Log P: 4.030251
• Molar Refractivity: 85.6212 cm^3
• Polarizability: 33.00282 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.83
• LOG S: -4.54
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2