3-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propanamide

• ChemBase ID: 721009
• Molecular Formular: C18H23F2N3O
• Molecular Mass: 335.3915264
• Monoisotopic Mass: 335.18091881
• SMILES: [C@H]1([C@@H]2[C@H](N(C1)CCC(=O)N)C1CCN2CC1)c1cc(cc(c1)F)F
• Canonical SMILES: NC(=O)CCN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C18H23F2N3O/c19-13-7-12(8-14(20)9-13)15-10-23(6-3-16(21)24)17-11-1-4-22(5-2-11)18(15)17/h7-9,11,15,17-18H,1-6,10H2,(H2,21,24)/t15-,17-,18-/m1/s1
• InChIKey: KQVJRYDOIDBRBY-KBAYOESNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propanamide
• IUPAC Traditional name: 3-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propanamide
• Synonyms: 3-[(2R*,3S*,6R*)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]propanamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -1.9412757
• LogD (pH = 7.4): -0.31710088
• Log P: 1.3206052
• Molar Refractivity: 88.0754 cm^3
• Polarizability: 33.78439 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.017689
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.7
• LOG S: -2.24
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3