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

• ChemBase ID: 686699
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C23H26N2O3/c1-28-19-7-3-5-17(13-19)23(27)25-14-20(16-4-2-6-18(26)12-16)22-21(25)15-8-10-24(22)11-9-15/h2-7,12-13,15,20-22,26H,8-11,14H2,1H3/t20-,21+,22+/m0/s1
• InChIKey: UJUQITUGNGTDPK-BHDDXSALSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.79
• LOG S: -3.76
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 0.3574097
• LogD (pH = 7.4): 2.1069078
• Log P: 2.58028
• Molar Refractivity: 108.4222 cm^3
• Polarizability: 41.787357 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.459602
• H Acceptors: 4
• H Donor: 1