(1R,3s,6r,8S)-4-(quinoline-5-carbonyl)-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase ID: 781861
• Molecular Formular: C20H22N2O
• Molecular Mass: 306.40148
• Monoisotopic Mass: 306.17321333
• SMILES: N1(C(=O)c2c3c(nccc3)ccc2)[C@@H]2C[C@H]3C[C@H](C1)C[C@@H](C2)C3
• Canonical SMILES: O=C(c1cccc2c1cccn2)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C20H22N2O/c23-20(18-3-1-5-19-17(18)4-2-6-21-19)22-12-15-8-13-7-14(9-15)11-16(22)10-13/h1-6,13-16H,7-12H2/t13-,14+,15+,16-
• InChIKey: SNJUNXJYYJGQRI-SYMSYNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3s,6r,8S)-4-(quinoline-5-carbonyl)-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC Traditional name: (1R,3s,6r,8S)-4-(quinoline-5-carbonyl)-4-azatricyclo[4.3.1.1^3,^8]undecane
• Synonyms: (1R*,3s,6r,8S*)-4-(quinolin-5-ylcarbonyl)-4-azatricyclo[4.3.1.1~3,8~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2286415
• LogD (pH = 7.4): 3.2298996
• Log P: 3.2299156
• Molar Refractivity: 89.9003 cm^3
• Polarizability: 36.03688 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.7
• LOG S: -3.74
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1