(1R,3s,6r,8S)-4-[2-(morpholine-4-carbonyl)pyridin-4-yl]-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase ID: 613480
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1([C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3)c1cc(C(=O)N2CCOCC2)ncc1
• Canonical SMILES: O=C(c1nccc(c1)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)N1CCOCC1
• InChI: InChI=1S/C20H27N3O2/c24-20(22-3-5-25-6-4-22)19-12-17(1-2-21-19)23-13-16-8-14-7-15(9-16)11-18(23)10-14/h1-2,12,14-16,18H,3-11,13H2/t14-,15+,16+,18-
• InChIKey: KGNGCZDQQQSFED-FIDQPZAXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3s,6r,8S)-4-[2-(morpholine-4-carbonyl)pyridin-4-yl]-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC Traditional name: (1R,3s,6r,8S)-4-[2-(morpholine-4-carbonyl)pyridin-4-yl]-4-azatricyclo[4.3.1.1^3,^8]undecane
• Synonyms: (1R*,3s,6r,8S*)-4-[2-(4-morpholinylcarbonyl)-4-pyridinyl]-4-azatricyclo[4.3.1.1~3,8~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0756066
• LogD (pH = 7.4): 2.12925
• Log P: 2.1299822
• Molar Refractivity: 96.9532 cm^3
• Polarizability: 36.968235 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.78
• LOG S: -3.21
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2