4-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyridin-3-ol

• ChemBase ID: 866169
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: N1(C(=O)c2c(O)cncc2)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: Oc1cnccc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C21H23N3O2/c25-18-12-22-9-6-16(18)21(26)24-13-17(14-4-2-1-3-5-14)20-19(24)15-7-10-23(20)11-8-15/h1-6,9,12,15,17,19-20,25H,7-8,10-11,13H2/t17-,19+,20+/m0/s1
• InChIKey: UZGFOWUXOFFMBA-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyridin-3-ol
• IUPAC Traditional name: 4-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyridin-3-ol
• Synonyms: 4-{[(3R*,3aR*,7aR*)-3-phenylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}pyridin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.2109504
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.038501576
• LogD (pH = 7.4): 1.4907119
• Log P: 1.5299369
• Molar Refractivity: 99.8021 cm^3
• Polarizability: 38.376766 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.36
• LOG S: -3.76
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2