1-propyl-5-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecane-4-carbonyl]piperidin-2-one

• ChemBase ID: 843012
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: N1(C(=O)C2CN(C(=O)CC2)CCC)[C@@H]2C[C@H]3C[C@H](C1)C[C@@H](C2)C3
• Canonical SMILES: CCCN1CC(CCC1=O)C(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C19H30N2O2/c1-2-5-20-12-16(3-4-18(20)22)19(23)21-11-15-7-13-6-14(8-15)10-17(21)9-13/h13-17H,2-12H2,1H3/t13-,14+,15+,16?,17-
• InChIKey: QGNLTNBDBMRYCC-CYULQOGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-5-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecane-4-carbonyl]piperidin-2-one
• IUPAC Traditional name: 1-propyl-5-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecane-4-carbonyl]piperidin-2-one
• Synonyms: 5-[(1R*,3s,6r,8S*)-4-azatricyclo[4.3.1.1~3,8~]undec-4-ylcarbonyl]-1-propylpiperidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7880415
• LogD (pH = 7.4): 1.7880499
• Log P: 1.78805
• Molar Refractivity: 89.7789 cm^3
• Polarizability: 35.2278 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.81
• LOG S: -3.92
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3