3-[(2R,3R,6R)-5-(pyridine-4-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase ID: 315940
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)c1ccncc1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C21H23N3O2/c25-17-3-1-2-16(12-17)18-13-24(21(26)15-4-8-22-9-5-15)19-14-6-10-23(11-7-14)20(18)19/h1-5,8-9,12,14,18-20,25H,6-7,10-11,13H2/t18-,19+,20+/m0/s1
• InChIKey: WHLOVKTVLBGWRU-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,3R,6R)-5-(pyridine-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC Traditional name: 3-[(2R,3R,6R)-5-(pyridine-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• Synonyms: 3-[(3R*,3aR*,7aR*)-1-isonicotinoyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

CALCULATED PROPERTIES

JChem

• Polarizability: 38.37259 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.457917
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.64948654
• LogD (pH = 7.4): 1.0919783
• Log P: 1.5245885
• Molar Refractivity: 99.8021 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1
• Log P: 0.97
• LOG S: -2.0