(4aR,8aR)-2-cyclopentanecarbonyl-7-(1H-indol-4-ylmethyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 460768
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1c2c([nH]cc2)ccc1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cccc2c1cc[nH]2)O)C1CCCC1
• InChI: InChI=1S/C23H31N3O2/c27-22(17-4-1-2-5-17)26-13-10-23(28)9-12-25(15-19(23)16-26)14-18-6-3-7-21-20(18)8-11-24-21/h3,6-8,11,17,19,24,28H,1-2,4-5,9-10,12-16H2/t19-,23-/m1/s1
• InChIKey: IVAKGFUNSIOKMM-AUSIDOKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-cyclopentanecarbonyl-7-(1H-indol-4-ylmethyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-cyclopentanecarbonyl-7-(1H-indol-4-ylmethyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-(cyclopentylcarbonyl)-7-(1H-indol-4-ylmethyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.38376
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2056783
• LogD (pH = 7.4): 0.32661667
• Log P: 2.0519662
• Molar Refractivity: 110.781 cm^3
• Polarizability: 44.33383 Å^3
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.03
• LOG S: -3.71
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 3