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

• ChemBase ID: 575334
• Molecular Formular: C20H23N3O
• Molecular Mass: 321.41612
• Monoisotopic Mass: 321.18411237
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)c1[nH]ccc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)c1ccc[nH]1
• InChI: InChI=1S/C20H23N3O/c24-20(17-7-4-10-21-17)23-13-16(14-5-2-1-3-6-14)19-18(23)15-8-11-22(19)12-9-15/h1-7,10,15-16,18-19,21H,8-9,11-13H2/t16-,18+,19+/m0/s1
• InChIKey: RCTJDYHFKLLCME-QXAKKESOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-phenyl-5-(1H-pyrrole-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-phenyl-5-(1H-pyrrole-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-phenyl-1-(1H-pyrrol-2-ylcarbonyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.751245
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.50560826
• LogD (pH = 7.4): 1.2663867
• Log P: 2.208102
• Molar Refractivity: 94.6144 cm^3
• Polarizability: 36.384407 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.13
• LOG S: -2.51
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2