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

• ChemBase ID: 746028
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)c1nnccc1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cccnn1
• InChI: InChI=1S/C20H22N4O2/c25-15-4-1-3-14(11-15)16-12-24(20(26)17-5-2-8-21-22-17)18-13-6-9-23(10-7-13)19(16)18/h1-5,8,11,13,16,18-19,25H,6-7,9-10,12H2/t16-,18+,19+/m0/s1
• InChIKey: ARWXFVGSHOELAN-QXAKKESOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.455128
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1284945
• LogD (pH = 7.4): 0.58443236
• Log P: 0.9378639
• Molar Refractivity: 99.2934 cm^3
• Polarizability: 37.50032 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.18
• LOG S: -2.64
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2