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

• ChemBase ID: 708201
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)c1occc1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccco1
• InChI: InChI=1S/C20H22N2O3/c23-15-4-1-3-14(11-15)16-12-22(20(24)17-5-2-10-25-17)18-13-6-8-21(9-7-13)19(16)18/h1-5,10-11,13,16,18-19,23H,6-9,12H2/t16-,18+,19+/m0/s1
• InChIKey: ABDKTSSWDSKXOU-QXAKKESOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.453535
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17411211
• LogD (pH = 7.4): 1.5142584
• Log P: 1.8138429
• Molar Refractivity: 94.3499 cm^3
• Polarizability: 36.149048 Å^3
• Polar Surface Area: 56.92 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: 2.2
• LOG S: -2.97
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 2