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

• ChemBase ID: 781072
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: N1(C(=O)c2[nH]c3c(c2)cccc3)[C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C24H25N3O2/c28-18-6-3-5-16(12-18)19-14-27(22-15-8-10-26(11-9-15)23(19)22)24(29)21-13-17-4-1-2-7-20(17)25-21/h1-7,12-13,15,19,22-23,25,28H,8-11,14H2/t19-,22+,23+/m0/s1
• InChIKey: SXTYMCRLPQCZTK-WWPVKYPJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.459191
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.52872354
• LogD (pH = 7.4): 2.2790506
• Log P: 2.7561014
• Molar Refractivity: 112.923 cm^3
• Polarizability: 44.50066 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: 1.78
• LOG S: -2.96
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 2