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

• ChemBase ID: 537815
• Molecular Formular: C22H31N3O
• Molecular Mass: 353.50104
• Monoisotopic Mass: 353.24671263
• SMILES: N1(C(=O)C2CCN(Cc3cnccc3)CC2)[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H31N3O/c26-22(25-15-19-9-17-8-18(10-19)12-21(25)11-17)20-3-6-24(7-4-20)14-16-2-1-5-23-13-16/h1-2,5,13,17-21H,3-4,6-12,14-15H2/t17-,18+,19+,21-
• InChIKey: WLRDJMNBYBJIPH-FSOBSUSHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3s,6r,8S)-4-[1-(pyridin-3-ylmethyl)piperidine-4-carbonyl]-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC Traditional name: (1R,3s,6r,8S)-4-[1-(pyridin-3-ylmethyl)piperidine-4-carbonyl]-4-azatricyclo[4.3.1.1^3,^8]undecane
• Synonyms: (1R*,3s,6r,8S*)-4-{[1-(pyridin-3-ylmethyl)piperidin-4-yl]carbonyl}-4-azatricyclo[4.3.1.1~3,8~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.43484318
• LogD (pH = 7.4): 1.3395088
• Log P: 2.211513
• Molar Refractivity: 103.4905 cm^3
• Polarizability: 40.556652 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.66
• LOG S: -2.75
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3