1-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase ID: 651421
• Molecular Formular: C23H27N3O
• Molecular Mass: 361.47998
• Monoisotopic Mass: 361.2154125
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)C(=O)CCc1cnccc1
• Canonical SMILES: O=C(N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)CCc1cccnc1
• InChI: InChI=1S/C23H27N3O/c27-21(9-8-17-5-4-12-24-15-17)26-16-20(18-6-2-1-3-7-18)23-22(26)19-10-13-25(23)14-11-19/h1-7,12,15,19-20,22-23H,8-11,13-14,16H2/t20-,22-,23-/m1/s1
• InChIKey: UOJLIESNBYJIRW-YMPZKCBVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC Traditional name: 1-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(pyridin-3-yl)propan-1-one
• Synonyms: (2R*,3S*,6R*)-3-phenyl-5-[3-(3-pyridinyl)propanoyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5051227
• LogD (pH = 7.4): 1.3452833
• Log P: 2.4152782
• Molar Refractivity: 106.4736 cm^3
• Polarizability: 41.683437 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.98
• LOG S: -3.08
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4