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

• ChemBase ID: 682595
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: N1(C(=O)N2CCOCC2)[C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H27N3O3/c24-16-3-1-2-15(12-16)17-13-23(20(25)22-8-10-26-11-9-22)18-14-4-6-21(7-5-14)19(17)18/h1-3,12,14,17-19,24H,4-11,13H2/t17-,18+,19+/m0/s1
• InChIKey: CGFRCWJXUZIUIY-IPMKNSEASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.461568
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.499438
• LogD (pH = 7.4): 0.25822574
• Log P: 0.77408594
• Molar Refractivity: 98.8331 cm^3
• Polarizability: 38.370705 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.43
• LOG S: -2.45
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 1