1-ethyl-4-{[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase ID: 589780
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1cn(c(c1)C#N)CC
• Canonical SMILES: N#Cc1cc(cn1CC)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C23H28N4O/c1-2-25-13-16(10-19(25)12-24)14-27-15-21(18-4-3-5-20(28)11-18)23-22(27)17-6-8-26(23)9-7-17/h3-5,10-11,13,17,21-23,28H,2,6-9,14-15H2,1H3/t21-,22+,23+/m0/s1
• InChIKey: MUMVDUVJJJTRAZ-YTFSRNRJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-{[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 1-ethyl-4-{[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}pyrrole-2-carbonitrile
• Synonyms: 1-ethyl-4-{[(3R*,3aR*,7aR*)-3-(3-hydroxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]methyl}-1H-pyrrole-2-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.178952
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6064668
• LogD (pH = 7.4): 0.81363875
• Log P: 2.5433543
• Molar Refractivity: 111.6331 cm^3
• Polarizability: 42.877502 Å^3
• Polar Surface Area: 55.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -2.35
• Polar Surface Area: 55.43 Å^2
• Rotatable Bonds: 4