3-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-N-[(2-fluorophenyl)methyl]propanamide

• ChemBase ID: 775070
• Molecular Formular: C20H27FN2O
• Molecular Mass: 330.4395832
• Monoisotopic Mass: 330.21074171
• SMILES: [C@@H]12[C@@H](CN(C1)CCC(=O)NCc1c(F)cccc1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCN1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C20H27FN2O/c21-19-4-2-1-3-16(19)11-22-20(24)9-10-23-12-17-14-5-6-15(8-7-14)18(17)13-23/h1-4,14-15,17-18H,5-13H2,(H,22,24)/t14-,15+,17-,18+
• InChIKey: BFKBSWFFQQONRP-LVYXFOGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-N-[(2-fluorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-N-[(2-fluorophenyl)methyl]propanamide
• Synonyms: 3-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-yl]-N-(2-fluorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.123624
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.63165367
• LogD (pH = 7.4): -0.20956509
• Log P: 2.8605409
• Molar Refractivity: 93.499 cm^3
• Polarizability: 36.305344 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.61
• LOG S: -4.69
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5