(2R,3S,6R)-3-(3-methoxyphenyl)-5-(1H-pyrrole-2-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 597350
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)C(=O)c1[nH]ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C21H25N3O2/c1-26-16-5-2-4-15(12-16)17-13-24(21(25)18-6-3-9-22-18)19-14-7-10-23(11-8-14)20(17)19/h2-6,9,12,14,17,19-20,22H,7-8,10-11,13H2,1H3/t17-,19-,20-/m1/s1
• InChIKey: BYSFYAKEUCTEFZ-MISYRCLQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(3-methoxyphenyl)-5-(1H-pyrrole-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(3-methoxyphenyl)-5-(1H-pyrrole-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-(3-methoxyphenyl)-5-(1H-pyrrol-2-ylcarbonyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.751244
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.35681388
• LogD (pH = 7.4): 1.3993069
• Log P: 2.0504305
• Molar Refractivity: 101.0776 cm^3
• Polarizability: 38.896637 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.04
• LOG S: -2.65
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 3