(2R,3S,6R)-5-(2-methoxypyridine-3-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 724995
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: N1(C(=O)c2c(nccc2)OC)[C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: COc1ncccc1C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-27-21-17(8-5-11-23-21)22(26)25-14-18(15-6-3-2-4-7-15)20-19(25)16-9-12-24(20)13-10-16/h2-8,11,16,18-20H,9-10,12-14H2,1H3/t18-,19-,20-/m1/s1
• InChIKey: DBPAWXBIYUJULW-VAMGGRTRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-5-(2-methoxypyridine-3-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-5-(2-methoxypyridine-3-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-5-[(2-methoxy-3-pyridinyl)carbonyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.10989643
• LogD (pH = 7.4): 1.6607482
• Log P: 2.4273305
• Molar Refractivity: 104.5979 cm^3
• Polarizability: 40.294125 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.76
• LOG S: -4.21
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3