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

• ChemBase ID: 562291
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)c1cc2c([nH]cc2)cc1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C24H25N3O2/c28-19-3-1-2-16(13-19)20-14-27(22-15-7-10-26(11-8-15)23(20)22)24(29)18-4-5-21-17(12-18)6-9-25-21/h1-6,9,12-13,15,20,22-23,25,28H,7-8,10-11,14H2/t20-,22+,23+/m0/s1
• InChIKey: LBRZBBPAOLQSCN-MDNUFGMLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.459533
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.61596644
• LogD (pH = 7.4): 2.365114
• Log P: 2.8368905
• Molar Refractivity: 113.0455 cm^3
• Polarizability: 44.49321 Å^3
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.15
• LOG S: -3.28
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 2